RMG Output

Species (145)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(8) H(8) [H] 1.01
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(9) O(9) [O] 16.00
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.92 6.97 7.22 7.72
Thermo library: primaryThermoLibrary
 H2(10) H2(10) [H][H] 2.02
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(11) Ar(11) [Ar] 39.88
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(12) He(12) [He] 4.00
13.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.94 54.75 8.35 9.47 11.38 12.48
Thermo library: FFCM1(-)
 HO2(13) HO2(13) [O]O 33.01
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.48 56.05 10.15 11.99 14.95 16.59
Thermo library: FFCM1(-)
 H2O2(14) H2O2(14) OO 34.01
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.31 47.20 6.95 7.13 7.86 8.35
Thermo library: primaryThermoLibrary
 CO(15) CO(15) [C-]#[O+] 28.01
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.05 51.09 8.90 10.66 12.98 13.92
Thermo library: FFCM1(-)
 CO2(16) CO2(16) O=C=O 44.01
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.11 53.60 8.30 9.29 11.66 12.94
Thermo library: FFCM1(-)
 HCO(17) HCO(17) [CH]=O 29.02
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
Thermo library: primaryThermoLibrary
 CH2(T)(18) CH2(T)(18) [CH2] 14.03
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.06 46.36 9.20 10.75 14.09 16.25
Thermo library: FFCM1(-)
 CH3(19) CH3(19) [CH3] 15.03
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.09 52.28 8.47 10.44 14.82 16.93
Thermo library: FFCM1(-)
 CH2O(20) CH2O(20) C=O 30.03
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.61 58.89 11.97 14.21 16.93 18.27
Thermo library: FFCM1(-)
 HCCO(21) HCCO(21) C#C[O] 41.03
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.77 50.97 10.05 10.88 12.56 13.88
Thermo library: FFCM1(-)
 C2H(22) C2H(22) [C]#C 25.03
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.14
Thermo library: FFCM1(-)
 C2H2(23) C2H2(23) C#C 26.04
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.53 52.82 10.20 12.09 15.19 16.95
Thermo library: FFCM1(-)
 H2CC(24) H2CC(24) [C]=C 26.04
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(25) CH2(S)(25) [CH2] 14.03
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.04 57.51 10.29 14.07 21.38 25.07
Thermo library: FFCM1(-)
 CH3OH(26) CH3OH(26) CO 32.04
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.02 55.99 10.20 13.86 19.70 22.25
Thermo library: FFCM1(-)
 CH3O(27) CH3O(27) C[O] 31.03
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.61 60.09 12.40 15.68 20.25 22.49
Thermo library: FFCM1(-)
 CH2CO(28) CH2CO(28) C=C=O 42.04
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.88 55.84 10.09 13.46 18.78 21.51
Thermo library: FFCM1(-)
 C2H3(29) C2H3(29) [CH]=C 27.05
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.19
Thermo library: FFCM1(-)
 C2H4(30) C2H4(30) C=C 28.05
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.04 54.78 12.60 18.58 29.32 34.71
Thermo library: FFCM1(-)
 C2H6(31) C2H6(31) CC 30.07
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.61 58.07 12.16 17.13 25.79 30.17
Thermo library: FFCM1(-)
 C2H5(32) C2H5(32) C[CH2] 29.06
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.06 58.35 11.36 14.17 18.44 20.59
Thermo library: FFCM1(-)
 CH2OH(33) CH2OH(33) [CH2]O 31.03
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.46 63.92 12.18 16.30 23.20 26.34
Thermo library: FFCM1(-)
 CH3CO(34) CH3CO(34) C[C]=O 43.04
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.05 61.85 12.57 17.25 24.02 27.13
Thermo library: FFCM1(-)
 CH2CHO(35) CH2CHO(35) [CH2]C=O 43.04
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.72 63.08 13.27 18.29 26.91 30.96
Thermo library: FFCM1(-)
 CH3CHO(36) CH3CHO(36) CC=O 44.05
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 45.79 6.96 7.07 7.81 8.31
Thermo library: primaryThermoLibrary
 N2 N2 N#N 28.01
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ne Ne [Ne] 20.18
1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.33 85.21 25.82 33.16 41.85 44.72
Thermo library: 2-BTP_G4
 2-BTP(1) 2-BTP(1) C=C(Br)C(F)(F)F 174.95
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(2) OH(2) [OH] 17.01
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(3) CH4(3) C 16.04
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(4) O2(4) [O][O] 32.00
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.08 8.04 8.39 9.77 11.02
Thermo library: primaryThermoLibrary
 H2O(5) H2O(5) O 18.02
6.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.34 35.58 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 C(6) C(6) [C] 12.01
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.40 43.74 6.97 7.03 7.71 8.57
Thermo library: FFCM1(-)
 CH(7) CH(7) [CH] 13.02
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.85 90.32 27.82 34.42 42.09 44.17
Thermo group additivity estimation: group(CsBrCCH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsJ2_singlet-CsH)
 S(132) S(132) [CH]C(Br)C(F)(F)F 174.95
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-255.97 147.81 50.77 65.86 84.18 90.61
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) +
group(CsBrCsCsH) + group(CsBrCsCsH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + radical(Csj(Cs-
CsHH)(Cs-F1sF1sF1s)(Br1s)) + radical(Csj(Cs-CsHH)(Cs-F1sF1sF1s)(Br1s))
 S(136) S(136) FC(F)(F)[C](Br)CC[C](Br)C(F)(F)F 349.89
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-255.33 144.81 52.72 67.55 85.44 91.22
Thermo group additivity estimation: group(CsBrCCC) + group(Cs-CsCsHH) +
group(CsBrCsCsH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
radical(Csj(Cs-CsHH)(Cs-F1sF1sF1s)(Br1s)) + radical(Cs_P)
 S(137) S(137) [CH2]C(Br)(C[C](Br)C(F)(F)F)C(F)(F)F 349.89
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.57 47.49 6.97 7.04 7.73 8.29
Thermo library: primaryThermoLibrary
 HBR(92) HBR(92) Br 80.91
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.54 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(157) O2(157) O=O 32.00
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.97 72.20 20.44 26.60 32.79 34.85
Thermo library: CHOF_G4
 CF3CCH(84) CF3CCH(84) C#CC(F)(F)F 94.04
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.73 41.83 4.97 4.97 5.11 5.32
Thermo library: primaryThermoLibrary
 BR(90) BR(90) [Br] 79.90
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.74 63.22 11.87 15.12 18.26 19.10
Thermo library: CHOF_G4
 CF3(45) CF3(45) F[C](F)F 69.01
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-275.57 130.07 47.80 62.37 79.47 85.45
Thermo group additivity estimation: group(CsBrCsCsH) + group(Cs-(Cds-Cds)CsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CsBr1sCsCs)
 S(186) S(186) C=C(C[C](Br)C(F)(F)F)C(F)(F)F 269.99
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.44 119.24 46.92 63.61 81.82 87.80
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsBrCCC) +
group(Cs-CsCsHH) + group(CsCsFFF) + group(Cs-CsHHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + ring(Cs-Cs(C-FFF)-Cs) +
radical(Neopentyl)
 S(730) S(730) [CH2]C1(C(F)(F)F)CC1(Br)C(F)(F)F 269.99
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-273.53 125.44 48.89 63.24 80.39 86.01
Thermo group additivity estimation: group(CsBrCCC) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(Cs-CsHHH) +
group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(Cs_P)
 S(724) S(724) [CH2]C(Br)(C(=C)C(F)(F)F)C(F)(F)F 269.99
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.25 104.12 42.01 57.89 76.36 83.06
Thermo library: 2-BTP_G4
 S(774) S(774) C=C(C(=C)C(F)(F)F)C(F)(F)F 190.09
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.96 66.81 12.96 16.31 20.78 22.78
Thermo library: CHOBr_G4
 S(129) S(129) C=[C]Br 105.94
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-314.00 127.71 48.98 65.15 85.44 92.86
Thermo group additivity estimation: group(CsBrCCC) + group(CsBrCCC) + group(Cs-
CsCsHH) + group(Cs-CsCsHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
longDistanceInteraction_cyclic(Cs(Br)-Cs(Br)) +
longDistanceInteraction_cyclic(Cs(Br)-Cs(Br)) + ring(Cs(Br)-Cs-Cs-Cs)
 S(172) S(172) FC(F)(F)C1(Br)CCC1(Br)C(F)(F)F 349.89
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.19 97.41 27.93 34.07 41.42 43.77
Thermo library: CHOFBr_G4 + radical(CsBr1sCsCs) + radical(Csj(Cs-Br1sCsH)(H)(H))
 S(164) S(164) [CH2][C](Br)C(F)(F)F 174.95
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.23 57.51 9.32 11.11 12.96 13.45
Thermo library: halogens
 CF2(43) CF2(43) F[C]F 50.01
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.90 70.28 15.40 20.24 26.03 28.34
Thermo library: CHOFBr_G4
 S(125) S(125) C=C(F)Br 124.94
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-282.95 112.03 43.28 57.93 74.44 80.54
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) +
group(CsCdFFF) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(Cdd-CdsCds)
 S(787) S(787) C=C=C(CC(F)(F)F)C(F)(F)F 190.09
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-285.19 105.33 40.49 56.33 75.94 83.10
Thermo library: 2-BTP_G4
 S(788) S(788) FC(F)(F)C1=C(C(F)(F)F)CC1 190.09
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.11 73.16 16.65 20.94 26.19 28.22
Thermo library: CHOBr_G4
 S(559) S(559) [CH2]C(=O)Br 121.94
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.00 101.97 30.64 38.42 47.72 50.39
Thermo library: CHOFBr_G4
 S(144) S(144) FC(F)(F)[C](Br)CBr 254.85
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-306.58 137.42 56.67 73.55 91.91 97.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(CsBrCCO) + group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCdFFF) +
group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(ROOJ)
 S(746) S(746) C=C(CC(Br)(O[O])C(F)(F)F)C(F)(F)F 301.99
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 62.03 12.52 16.76 23.70 26.92
Thermo library: FFCM1(-)
 CH3O2(428) CH3O2(428) CO[O] 47.03
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.10 65.92 12.42 12.41 11.99 12.57
Thermo library: halogens
 BrO2(145) BrO2(145) [O]OBr 111.90
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.38 77.79 21.55 27.90 35.95 38.86
Thermo library: CHOF_G4
 S(127) S(127) C=[C]C(F)(F)F 95.04
1329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.81 83.76 24.11 31.99 41.34 44.52
Thermo library: CHOF_G4
 S(1329) S(1329) [CH2]C(=O)C(F)(F)F 111.04
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.46 62.01 12.15 16.44 21.66 23.58
Thermo library: CHOF_G4
 CHF3(42) CHF3(42) FC(F)F 70.01
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.47 67.59 13.40 16.86 21.00 22.82
Thermo library: CHOBr_G4
 S(495) S(495) [CH]=CBr 105.94
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.02 76.25 20.97 26.20 32.34 34.29
Thermo library: CHOF_G4
 C3HF3(637) C3HF3(637) [C]=CC(F)(F)F 94.04
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.69 87.36 25.95 31.93 38.43 40.22
Thermo library: 2-BTP_G4
 S(130) S(130) [CH]=C(Br)C(F)(F)F 173.94
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.41 58.74 10.19 13.42 18.84 21.62
Thermo library: CHOBr_G4
 CBr(425) CBr(425) CBr 94.94
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.42 75.76 19.00 23.72 28.52 29.67
Thermo library: CHOF_G4
 CF3O2(820) CF3O2(820) [O]OC(F)(F)F 101.00
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.94 89.62 27.87 37.08 47.63 51.27
Thermo library: 2-BTP_G4
 S(161) S(161) FC(F)(F)C1(Br)CO1 190.95
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.89 87.70 27.80 37.05 47.53 51.20
Thermo library: 2-BTP_G4
 S(162) S(162) C=C(O[O])C(F)(F)F 127.04
1331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.86 87.67 29.36 38.04 48.15 51.36
Thermo library: 2-BTP_G4
 S(1331) S(1331) [CH2]C1(C(F)(F)F)OO1 127.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.27 99.92 29.64 38.14 48.35 51.80
Thermo library: 2-BTP_G4
 S(200) S(200) [O]C[C](Br)C(F)(F)F 190.95
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-294.19 115.60 38.18 49.12 61.57 65.68
Thermo group additivity estimation: group(Cs-CsCsHH) + group(CsBrCsCsH) +
group(CsCsFFF) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + radical(Csj(Cs-
CsHH)(Cs-F1sF1sF1s)(Br1s))
 S(814) S(814) FC(F)(F)C[C](Br)C(F)(F)F 243.95
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.32 98.57 25.78 33.60 44.45 48.44
Thermo library: CHOFBr_G4
 S(140) S(140) C[C](Br)C(F)(F)F 175.96
1732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-326.77 122.82 48.24 60.98 74.30 77.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(CsBrCCO) + group(Cs-CsCsHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsCsFFF) +
radical(ROOJ)
 S(1732) S(1732) [O]OC(Br)(CC(F)(F)F)C(F)(F)F 275.95
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.11 41.50 6.96 6.98 7.20 7.71
Thermo library: primaryThermoLibrary
 HF(38) HF(38) F 20.01
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.77 102.74 32.03 42.10 56.73 62.60
Thermo library: CHOFBr_G4
 S(427) S(427) CC[C](Br)C(F)(F)F 189.98
1620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-292.03 114.60 39.25 50.71 62.38 66.29
Thermo group additivity estimation: group(CsBrCsCsH) + group(Cs-CsCsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
group(CsCsFFF) + radical(Csj(Cs-Br1sCsH)(Cs-F1sF1sF1s)(H))
 S(1620) S(1620) FC(F)(F)[CH]C(Br)C(F)(F)F 243.95
1900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-309.66 96.56 33.87 44.70 56.61 60.82
Thermo library: CHOF_G4
 S(1900) S(1900) FC(F)(F)C=CC(F)(F)F 164.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.13 99.47 32.98 40.22 49.02 51.74
Thermo library: 2-BTP_G4
 S(143) S(143) [CH2]C(Br)(Br)C(F)(F)F 254.85
1853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.34 106.12 39.70 52.83 69.78 76.71
Thermo library: 2-BTP_G4
 S(1853) S(1853) CCC(Br)(O[O])C(F)(F)F 221.98
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.99 62.75 13.11 16.83 21.04 22.74
Thermo library: DFT_QCI_thermo
 C2H2O(215) C2H2O(215) [CH]=C[O] 42.04
1838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.58 93.92 30.39 40.34 53.43 58.68
Thermo library: CHOFBr_G4
 S(1838) S(1838) CC=C(Br)C(F)(F)F 188.97
969.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
39.66 63.33 11.34 13.02 15.78 17.28
Thermo library: CHOBr_G4
 CH2Br(969) CH2Br(969) [CH2]Br 93.93
1508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-313.28 133.51 43.88 57.31 72.88 77.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(CsBrCsCsH) + group(Cs-CsOsHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) + group(CsFFFO) +
radical(Csj(Cs-O2sHH)(Cs-F1sF1sF1s)(Br1s))
 S(1508) S(1508) FC(F)(F)OOC[C](Br)C(F)(F)F 275.95
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.92 69.70 15.28 19.76 23.91 24.86
Thermo library: CHOF_G4
 CF3O(48) CF3O(48) [O]C(F)(F)F 85.01
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.20 61.82 11.21 14.38 17.74 18.80
Thermo library: CHOF_G4
 CF2O(49) CF2O(49) O=C(F)F 66.01
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.90 37.90 5.44 5.28 5.08 5.03
Thermo library: primaryThermoLibrary
 F(37) F(37) [F] 19.00
2617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.87 107.57 30.20 40.26 50.79 53.78
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) +
group(CsCsFFF) + group(CsJ2_singlet-CsH) + ring(Cyclopropane)
 S(2617) S(2617) FC(F)(F)C1[C]C1(F)F 144.04
1362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.90 82.80 23.69 30.12 39.47 43.37
Thermo library: CHOFBr_G4
 S(1362) S(1362) CC(Br)=C(F)F 156.96
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.34 71.39 13.60 16.31 18.73 19.30
Thermo library: CHOFBr_G4
 CF2BR(96) CF2BR(96) F[C](F)Br 129.91
2951.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.19 75.92 15.97 19.95 25.38 27.69
Thermo library: CHOBr_G4
 S(2951) S(2951) [O]OCBr 125.93
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.45 100.18 34.67 44.81 57.25 61.79
Thermo library: 2-BTP_G4
 S(273) S(273) CC(Br)(O[O])C(F)(F)F 207.95
1324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.53 78.28 22.45 28.89 36.82 39.73
Thermo library: CHOF_G4
 S(1324) S(1324) C=C(F)[C](F)F 95.04
3918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.80 88.35 28.12 37.20 47.55 51.19
Thermo library: 2-BTP_G4
 S(3918) S(3918) C=C(F)C(F)(F)O[O] 127.04
2948.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.06 66.04 11.78 15.28 20.40 22.68
Thermo library: CHOFBr_G4
 FCBr(2948) FCBr(2948) FCBr 112.93
3312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.63 93.15 27.47 33.82 41.04 43.39
Thermo library: CHOFBr_G4 + radical(Csj(Cs-Br1sCsH)(H)(H)) + radical(Csj(Cs-
Br1sCsH)(F1s)(F1s))
 S(3312) S(3312) [CH2]C(Br)[C](F)F 156.96
1931.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-192.42 90.10 28.94 38.80 48.98 52.24
Thermo library: CHOF_G4
 S(1931) S(1931) FC(F)(F)C1=CC1(F)F 144.04
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.93 77.25 21.58 28.30 36.09 38.89
Thermo library: CHOF_G4
 S(641) S(641) [CH]=CC(F)(F)F 95.04
1993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.74 52.37 11.35 18.70 21.87 25.71
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsOsHH) + ring(dioxirane)
 S(1993) S(1993) C1OO1 46.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(233) CH2O2(233) [O]C[O] 46.03
2407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.84 86.48 25.88 34.08 45.24 49.73
Thermo library: CHOF_G4
 S(2407) S(2407) CC#CC(F)(F)F 108.06
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.21 60.34 12.21 14.40 17.33 18.51
Thermo library: DFT_QCI_thermo
 CHO2(230) CHO2(230) [O]C=O 45.02
3215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.23 65.49 14.45 19.05 23.69 24.73
Thermo library: CHOF_G4
 S(3215) S(3215) FC1(F)OO1 82.01
3152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.53 71.00 15.92 20.30 24.11 24.96
Thermo library: CHOF_G4
 S(3152) S(3152) [O]C([O])(F)F 82.01
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.47 95.21 30.90 41.24 52.93 57.07
Thermo library: 2-BTP_G4
 S(160) S(160) FC(F)(F)C1(Br)COO1 206.95
1538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.80 85.80 23.26 28.46 33.75 35.27
Thermo library: CHOFBr_G4
 S(1538) S(1538) O=C(Br)C(F)(F)F 176.92
4420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.92 72.92 19.34 26.25 34.99 38.58
Thermo library: CHOF_G4
 S(4420) S(4420) [CH2]C=C(F)F 77.05
965.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-252.18 112.77 43.23 56.04 70.69 77.56
Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) +
group(CsCsFFF) + group(CsCsFFF) + group(Ct-CtCs) + group(Ct-CtH) +
radical(Tert_Propargyl)
 S(965) S(965) C#C[C](CC(F)(F)F)C(F)(F)F 189.08
5991.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.29 86.04 28.83 38.49 49.73 54.41
Thermo group additivity estimation: group(CsCdFFF) + group(Cds-CdsCtCs) +
group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)
 S(5991) S(5991) C#CC(=C)C(F)(F)F 120.07
6009.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-275.05 126.67 51.33 66.53 81.58 87.92
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) +
group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(CsCsFFF) +
longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + group(CsCsFFF) + group(Ct-CtCs)
+ group(Ct-CtH) + radical(C3COOJ)
 S(6009) S(6009) C#CC(CC(F)(F)F)(O[O])C(F)(F)F 221.08
6180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-275.61 123.48 47.40 64.74 81.67 87.36
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFF) +
group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(Cds_S)
 S(6180) S(6180) FC(F)(F)CC1(C(F)(F)F)[C]=COO1 221.08
5272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.28 58.99 14.38 19.49 27.40 31.65
Thermo library: DFT_QCI_thermo
 C#CC(5272) C#CC(5272) C#CC 40.06
6010.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-265.74 128.79 49.60 64.68 80.37 86.02
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) +
group(Cs-(Cds-Cds)CsHH) + group(CsCsFFF) + group(CsCdFFF) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(ROOJ)
 S(6010) S(6010) [O]OC=C=C(CC(F)(F)F)C(F)(F)F 221.08
6823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.55 63.06 15.77 20.08 27.39 31.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) +
group(CdJ2_singlet-Cds)
 C3H4(6823) C3H4(6823) [C]=CC 40.06
2612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.80 98.70 29.99 38.43 48.07 51.23
Thermo library: CHOF_G4 + radical(Csj(Cd-CdH)(F1s)(F1s)) +
radical(Cdj(Cs-F1sF1sF1s)(Cd-CsH))
 S(2612) S(2612) F[C](F)C=[C]C(F)(F)F 144.04
4579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.61 81.87 25.42 33.80 44.79 48.96
Thermo library: CHOF_G4
 S(4579) S(4579) C=C=CC(F)(F)F 108.06
5883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.86 83.39 25.69 34.60 45.77 50.04
Thermo library: 2-BTP_G4
 S(5883) S(5883) C=CC(F)(F)O[O] 109.05
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.82 61.15 10.06 12.82 16.57 18.04
Thermo library: CHOF_G4
 CHF2(82) CHF2(82) F[CH]F 51.02
3734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-341.11 126.41 49.80 64.91 81.94 87.21
Thermo group additivity estimation: group(CsBrCCC) +
longDistanceInteraction_noncyclic(Cs(Br)-Cs(Br)) + group(Cs-CsCsHH) +
group(CsBrCsHH) + longDistanceInteraction_noncyclic(Cs(Br)-Cs(Br)) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
group(CsCsFFF)
 S(3734) S(3734) FC(F)(F)CC(Br)(CBr)C(F)(F)F 337.88
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.03 74.15 17.54 24.67 35.32 40.48
Thermo library: DFT_QCI_thermo
 S(257) S(257) CCO[O] 61.06
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.91 74.68 17.71 20.49 23.58 24.25
Thermo library: CHOF_G4
 CF2O2(848) CF2O2(848) [O]O[C](F)F 82.01
2391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.82 74.13 16.44 21.14 26.74 28.59
Thermo library: CHOF_G4
 S(2391) S(2391) [O]OC(F)F 83.01
6375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.37 79.74 24.26 34.15 45.93 50.16
Thermo library: 2-BTP_G4
 S(6375) S(6375) FC1(F)[CH]COO1 109.05
1914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-229.18 120.03 35.44 46.23 58.75 62.88
Thermo group additivity estimation: group(Cs-CsCsHH) + group(CsCsFFF) +
group(CsC2sFFF) + group(CsJ2_singlet-CsH)
 S(1914) S(1914) FC(F)(F)[C]CC(F)(F)F 164.05
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.51 63.23 13.93 19.18 25.57 28.14
Thermo library: CHOF_G4
 CH2CF2(57) CH2CF2(57) C=C(F)F 64.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.86 58.88 10.28 13.86 19.82 22.45
Thermo library: CHOF_G4
 CH2F2(41) CH2F2(41) FCF 52.02
6822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.20 60.62 14.91 18.97 24.34 27.33
Thermo library: DFT_QCI_thermo
 C3H3(6822) C3H3(6822) [CH]=C=C 39.06
985.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.05 86.24 24.99 33.53 45.40 49.88
Thermo library: 2-BTP_G4
 S(985) S(985) [O]OCC=C(F)F 109.05
8847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.22 75.46 19.86 26.00 34.80 38.39
Thermo library: 2-BTP_G4
 S(8847) S(8847) C#CCO[O] 71.05
7874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.59 80.06 24.50 34.16 45.71 49.93
Thermo library: CHOF_G4
 S(7874) S(7874) FC(F)(F)C1C=C1 108.06
9794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.60 72.74 17.05 24.21 34.46 38.44
Thermo library: 2-BTP_G4
 S(9794) S(9794) [C]1=COOC1 71.05
9115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.03 78.22 23.11 32.52 42.29 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(CsCFFO) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(12dioxolene)
 S(9115) S(9115) FC1(F)C=COO1 108.04
5929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.60 92.86 29.28 39.38 52.64 58.09
Thermo library: CHOFBr_G4
 S(5929) S(5929) C=CC(F)(F)CBr 170.98
7035.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.16 70.26 16.28 21.56 29.44 32.94
Thermo library: DFT_QCI_thermo
 S(7035) S(7035) C=[C]C=O 55.06
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.78 65.54 15.10 19.37 25.21 27.97
Thermo library: DFT_QCI_thermo
 C3H2O(285) C3H2O(285) C#CC=O 54.05
10637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.08 65.73 16.11 20.11 25.63 28.12
Thermo group additivity estimation: group(Cds-O2d(Cds-Cd)H) + group(Cds-CdsCsH)
+ group(CdJ2_singlet-Cds)
 S(10637) S(10637) [C]=CC=O 54.05
5927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.18 94.93 28.09 38.10 52.46 58.08
Thermo library: CHOFBr_G4
 S(5927) S(5927) FC(F)=CCCBr 170.98
2432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-347.47 117.23 46.37 60.99 78.85 85.22
Thermo group additivity estimation: group(CsBrCCC) + group(Cs-CsCsHH) +
group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(Val7)3-Cs(Val7)) +
group(Cs-CsHHH) + group(CsCsFFF)
 S(2432) S(2432) CC(Br)(CC(F)(F)F)C(F)(F)F 258.99
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.17 90.42 24.68 31.57 38.73 41.10
Thermo library: 2-BTP_G4
 S(651) S(651) FC(F)(F)[C]=CBr 173.94
9069.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.27 94.78 28.06 37.35 49.19 54.11
Thermo library: CHOFBr_G4
 S(9069) S(9069) F[C](F)C=CCBr 169.98
4577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.55 76.56 23.23 32.71 44.17 48.53
Thermo library: CHOF_G4
 S(4577) S(4577) C=CC=C(F)F 90.07
7352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-259.52 125.60 47.93 64.29 81.02 87.81
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(CsCsFFF) + group(CsCdFFF) +
group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(dioxirane) + radical(Cds_S)
 S(7352) S(7352) FC(F)(F)CC(=[C]C1OO1)C(F)(F)F 221.08

Reactions (1474)

Reaction families:



















check all     uncheck all

Reaction Details:




check all     uncheck all

Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(4) + H(8) ⇔ O(9) + OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.6+5.8+6.3
Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15310,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: FFCM1(-) ! Flux pairs: O2(4), OH(2); H(8), O(9); O2(4)+H(8)=O(9)+OH(2) 9.841000e+13 0.000 15.310
2. O(9) + H2(10) ⇔ H(8) + OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.8
MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19180,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: FFCM1(-) O(9)+H2(10)=H(8)+OH(2) 6.687000e+14 0.000 19.180 DUPLICATE
3. OH(2) + H2(10) ⇔ H(8) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+7.0
Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3437,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); H2(10), H(8); OH(2)+H2(10)=H(8)+H2O(5) 2.256000e+08 1.510 3.437
4. OH(2) + OH(2) ⇔ O(9) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1928,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: FFCM1(-) ! Flux pairs: OH(2), H2O(5); OH(2), O(9); OH(2)+OH(2)=O(9)+H2O(5) 3.161000e+04 2.420 -1.928
5. H2(10) ⇔ H(8) + H(8) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104390,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0, Molecule(smiles="N#N"): 1.01, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="O"): 12.02, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); H2(10), H(8); H2(10)+M=H(8)+H(8)+M 4.580e+19 -1.400 104.390 Ar(11)/0.00/ He(12)/0.00/ N2/1.01/ H2(10)/2.55/ H2O(5)/12.02/ CO(15)/1.95/ CO2(16)/3.83/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/
6. Ar(11) + H2(10) ⇔ Ar(11) + H(8) + H(8) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-13.4-6.0-2.3
Arrhenius(A=(5.176e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); Ar(11), Ar(11); Ar(11), H(8); Ar(11)+H2(10)=Ar(11)+H(8)+H(8) 5.176000e+18 -1.100 104.390
7. He(12) + H2(10) ⇔ He(12) + H(8) + H(8) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104390,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: FFCM1(-) ! Flux pairs: H2(10), H(8); He(12), He(12); He(12), H(8); He(12)+H2(10)=He(12)+H(8)+H(8) 5.840000e+18 -1.100 104.390
8. O(9) + O(9) ⇔ O2(4) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); O(9), O2(4); O(9)+O(9)+M=O2(4)+M 6.160e+15 -0.500 0.000 Ar(11)/0.00/ H2(10)/2.50/ CO(15)/1.90/ H2O(5)/12.00/ He(12)/0.00/ CO2(16)/3.80/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/
9. Ar(11) + O(9) + O(9) ⇔ Ar(11) + O2(4) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); Ar(11), Ar(11); O(9), Ar(11); Ar(11)+O(9)+O(9)=Ar(11)+O2(4) 1.890000e+13 0.000 -1.788
10. He(12) + O(9) + O(9) ⇔ He(12) + O2(4) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.89e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: FFCM1(-) ! Flux pairs: O(9), O2(4); He(12), He(12); O(9), He(12); He(12)+O(9)+O(9)=He(12)+O2(4) 1.890000e+13 0.000 -1.788
11. O(9) + H(8) ⇔ OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75, Molecule(smiles="N#N"): 1.32, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 15.8, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: FFCM1(-) ! Flux pairs: O(9), OH(2); H(8), OH(2); O(9)+H(8)+M=OH(2)+M 4.710e+18 -1.000 0.000 Ar(11)/0.75/ He(12)/0.75/ N2/1.32/ H2(10)/2.50/ H2O(5)/15.80/ CO(15)/2.52/ CO2(16)/5.01/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/
12. H2O(5) ⇔ H(8) + OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 1.23, Molecule(smiles="[He]"): 1.33, Molecule(smiles="N#N"): 2.46, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="O"): 0.0, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H(8); H2O(5), OH(2); H2O(5)+M=H(8)+OH(2)+M 6.060e+27 -3.322 120.800 Ar(11)/1.23/ He(12)/1.33/ N2/2.46/ H2(10)/3.77/ O2(4)/1.50/ H2O(5)/0.00/ CO(15)/2.40/ CO2(16)/4.67/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/
13. H2O(5) + H2O(5) ⇔ H(8) + OH(2) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.2-13.7-5.4-1.3
Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: FFCM1(-) ! Flux pairs: H2O(5), H2O(5); H2O(5), H(8); H2O(5), OH(2); H2O(5)+H2O(5)=H(8)+OH(2)+H2O(5) 7.528000e+25 -2.440 120.200
15. H(8) + HO2(13) ⇔ O2(4) + H2(10) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1455,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -54.47
! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); H(8), H2(10); H(8)+HO2(13)=O2(4)+H2(10) 2.945000e+06 2.087 -1.455
16. H(8) + HO2(13) ⇔ OH(2) + OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = -39.03
! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), OH(2); H(8), OH(2); H(8)+HO2(13)=OH(2)+OH(2) 5.888000e+13 0.000 0.300
17. H(8) + HO2(13) ⇔ O(9) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -53.69
! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), H2O(5); H(8), O(9); H(8)+HO2(13)=O(9)+H2O(5) 1.632000e+12 0.000 0.000
18. O(9) + HO2(13) ⇔ O2(4) + OH(2) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-445,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -53.56
! Library reaction: FFCM1(-) ! Flux pairs: HO2(13), O2(4); O(9), OH(2); O(9)+HO2(13)=O2(4)+OH(2) 1.609000e+13 0.000 -0.445
19. OH(2) + HO2(13) ⇔ O2(4) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.3+7.6
MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1093,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10930,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -68.23
! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+HO2(13)=O2(4)+H2O(5) 4.534000e+14 0.000 10.930 DUPLICATE
20. HO2(13) + HO2(13) ⇔ O2(4) + H2O2(14) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.5+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(1.958e+11,'cm^3/(mol*s)'), n=0, Ea=(-1409,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.111e+14,'cm^3/(mol*s)'), n=0, Ea=(11040,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.03
! Library reaction: FFCM1(-) HO2(13)+HO2(13)=O2(4)+H2O2(14) 1.958000e+11 0.000 -1.409 DUPLICATE ! Library reaction: FFCM1(-) HO2(13)+HO2(13)=O2(4)+H2O2(14) 1.111000e+14 0.000 11.040 DUPLICATE
22. H(8) + H2O2(14) ⇔ OH(2) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2.045e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.22
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), H2O(5); H(8), OH(2); H(8)+H2O2(14)=OH(2)+H2O(5) 2.045000e+13 0.000 3.970
23. H(8) + H2O2(14) ⇔ HO2(13) + H2(10) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.6+6.9
Arrhenius(A=(5.856e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.69
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.44
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), HO2(13); H(8), H2(10); H(8)+H2O2(14)=HO2(13)+H2(10) 5.856000e+13 0.000 7.950
24. O(9) + H2O2(14) ⇔ OH(2) + HO2(13) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.7+7.1
Arrhenius(A=(8.513e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -16.53
! Library reaction: FFCM1(-) ! Flux pairs: H2O2(14), HO2(13); O(9), OH(2); O(9)+H2O2(14)=OH(2)+HO2(13) 8.513000e+06 2.000 3.970
25. OH(2) + H2O2(14) ⇔ HO2(13) + H2O(5) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.565e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -31.19
! Library reaction: FFCM1(-) OH(2)+H2O2(14)=HO2(13)+H2O(5) 1.565000e+12 0.000 0.318 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+H2O2(14)=HO2(13)+H2O(5) 7.340000e+13 0.000 7.270 DUPLICATE
26. O(9) + CO(15) ⇔ CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+2.7+2.6+2.4
log10(k(10 bar)/[mole,m,s]) +3.4+3.7+3.6+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2430,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5500,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.87, Molecule(smiles="[He]"): 2.5, Molecule(smiles="O"): 12.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -127.31
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -117.00
! Library reaction: FFCM1(-) ! Flux pairs: O(9), CO2(16); CO(15), CO2(16); O(9)+CO(15)(+M)=CO2(16)(+M) 1.880e+11 0.000 2.430 He(12)/2.50/ Ar(11)/0.87/ CH4(3)/2.00/ H2O(5)/12.00/ CO2(16)/3.80/ CO(15)/1.90/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 1.400e+21 -2.100 5.500 /
27. O2(4) + CO(15) ⇔ O(9) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-4.2-0.8+1.0
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -6.19
! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO2(16); O2(4), O(9); O2(4)+CO(15)=O(9)+CO2(16) 1.533000e+12 0.000 47.700
28. OH(2) + CO(15) ⇔ H(8) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-356,'cal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(332,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.65
G298 (kcal/mol) = -20.73
! Library reaction: FFCM1(-) OH(2)+CO(15)=H(8)+CO2(16) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+CO(15)=H(8)+CO2(16) 5.017000e+12 -0.664 0.332 DUPLICATE
29. HO2(13) + CO(15) ⇔ OH(2) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17944,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.82
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -59.76
! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO2(16); HO2(13), OH(2); HO2(13)+CO(15)=OH(2)+CO2(16) 1.570000e+05 2.180 17.944
30. HCO(17) ⇔ H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+5.3+6.2+6.6
log10(k(10 bar)/[mole,m,s]) +3.1+6.3+7.2+7.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17734,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 1.4, Molecule(smiles="[He]"): 1.31, Molecule(smiles="N#N"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[O][O]"): 1.32, Molecule(smiles="O"): 15.31, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.6, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02
G298 (kcal/mol) = 9.42
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), H(8); HCO(17), CO(15); HCO(17)+M=H(8)+CO(15)+M 4.800e+17 -1.200 17.734 CO2(16)/2.00/ CH4(3)/2.60/ CH2O(20)/3.29/ CH3OH(26)/3.00/ C2H6(31)/3.00/ Ar(11)/1.40/ He(12)/1.31/ N2/1.31/ H2(10)/1.31/ O2(4)/1.32/ H2O(5)/15.31/ CO(15)/2.40/
31. H(8) + HCO(17) ⇔ H2(10) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -87.75
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); H(8), H2(10); H(8)+HCO(17)=H2(10)+CO(15) 8.482000e+13 0.000 0.000
32. O(9) + HCO(17) ⇔ OH(2) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -86.84
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O(9), OH(2); O(9)+HCO(17)=OH(2)+CO(15) 3.010000e+13 0.000 0.000
33. O(9) + HCO(17) ⇔ H(8) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.001e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -111.62
S298 (cal/mol*K) = -13.58
G298 (kcal/mol) = -107.58
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO2(16); O(9), H(8); O(9)+HCO(17)=H(8)+CO2(16) 3.001000e+13 0.000 0.000
34. OH(2) + HCO(17) ⇔ H2O(5) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -101.51
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); OH(2), H2O(5); OH(2)+HCO(17)=H2O(5)+CO(15) 1.199000e+14 0.000 0.000
35. O2(4) + HCO(17) ⇔ HO2(13) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.7
Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-521,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -33.28
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); O2(4), HO2(13); O2(4)+HCO(17)=HO2(13)+CO(15) 7.562000e+10 0.521 -0.521
36. OH(2) + C(6) ⇔ H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -152.94
! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); OH(2), H(8); OH(2)+C(6)=H(8)+CO(15) 5.000000e+13 0.000 0.000
37. O2(4) + C(6) ⇔ O(9) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.7+7.8
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(636,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40
! Library reaction: FFCM1(-) ! Flux pairs: C(6), CO(15); O2(4), O(9); O2(4)+C(6)=O(9)+CO(15) 6.620000e+13 0.000 0.636
38. H(8) + CH(7) ⇔ H2(10) + C(6) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -21.87
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), C(6); H(8), H2(10); H(8)+CH(7)=H2(10)+C(6) 1.089000e+14 0.000 0.000
39. O(9) + CH(7) ⇔ H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -173.90
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O(9), H(8); O(9)+CH(7)=H(8)+CO(15) 5.700000e+13 0.000 0.000
40. OH(2) + CH(7) ⇔ H(8) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -87.06
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); OH(2), H(8); OH(2)+CH(7)=H(8)+HCO(17) 3.000000e+13 0.000 0.000
41. H2(10) + CH(7) ⇔ H(8) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.5+7.7+7.8
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3320,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.26
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = 3.54
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2(T)(18); H2(10), H(8); H2(10)+CH(7)=H(8)+CH2(T)(18) 1.612000e+14 0.000 3.320
42. H2(10) + CH(7) ⇔ CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.5+6.1+5.8
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+7.0+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22850,'K'), T2=(10350,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.71, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -98.81
! Library reaction: FFCM1(-) ! Flux pairs: H2(10), CH3(19); CH(7), CH3(19); H2(10)+CH(7)(+M)=CH3(19)(+M) 5.130e+13 0.150 0.000 He(12)/0.70/ Ar(11)/0.71/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
43. H2O(5) + CH(7) ⇔ H(8) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.7+6.6
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-884,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -55.87
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CH2O(20); H2O(5), H(8); H2O(5)+CH(7)=H(8)+CH2O(20) 3.430000e+12 0.000 -0.884
44. O2(4) + CH(7) ⇔ O(9) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -72.52
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), HCO(17); O2(4), O(9); O2(4)+CH(7)=O(9)+HCO(17) 1.840000e+08 1.430 1.200
45. O2(4) + CH(7) ⇔ H(8) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -184.35
S298 (cal/mol*K) = -14.26
G298 (kcal/mol) = -180.10
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO2(16); O2(4), H(8); O2(4)+CH(7)=H(8)+CO2(16) 2.781000e+08 1.430 1.200
46. O2(4) + CH(7) ⇔ OH(2) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -159.36
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), OH(2); O2(4)+CH(7)=OH(2)+CO(15) 1.840000e+08 1.430 1.200
47. O2(4) + CH(7) ⇔ O(9) + H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34
G298 (kcal/mol) = -63.10
! Library reaction: FFCM1(-) ! Flux pairs: CH(7), CO(15); O2(4), H(8); O2(4), O(9); O2(4)+CH(7)=O(9)+H(8)+CO(15) 2.789000e+08 1.430 1.200
48. CO(15) + CH(7) ⇔ HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.9+5.4+4.9
log10(k(10 bar)/[mole,m,s]) +7.3+6.7+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -73.48
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = -63.92
! Library reaction: FFCM1(-) ! Flux pairs: CO(15), HCCO(21); CH(7), HCCO(21); CO(15)+CH(7)(+M)=HCCO(21)(+M) 1.020e+15 -0.400 0.000 He(12)/0.70/ Ar(11)/0.70/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 3.260e+24 -2.500 0.000 / TROE/ 4.000e-01 30 9e+04 9e+04 /
49. CO2(16) + CH(7) ⇔ CO(15) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.7+6.9
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-715,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.55
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -66.33
! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), HCO(17); CH(7), CO(15); CO2(16)+CH(7)=CO(15)+HCO(17) 6.380000e+07 1.510 -0.715
51. O(9) + CH2(T)(18) ⇔ H(8) + H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.23
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -80.27
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O(9), H(8); O(9), H(8); O(9)+CH2(T)(18)=H(8)+H(8)+CO(15) 8.000000e+13 0.000 0.000
52. OH(2) + CH2(T)(18) ⇔ H(8) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(2.899e+13,'cm^3/(mol*s)'), n=0.12, Ea=(-162,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.41
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -73.16
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); OH(2), H(8); OH(2)+CH2(T)(18)=H(8)+CH2O(20) 2.899000e+13 0.120 -0.162
53. OH(2) + CH2(T)(18) ⇔ H2O(5) + CH(7) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+5.9
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6776,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -17.29
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH(7); OH(2), H2O(5); OH(2)+CH2(T)(18)=H2O(5)+CH(7) 8.630000e+05 2.020 6.776
54. HO2(13) + CH2(T)(18) ⇔ OH(2) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.73
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -112.19
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); HO2(13), OH(2); HO2(13)+CH2(T)(18)=OH(2)+CH2O(20) 2.000000e+13 0.000 0.000
55. H2(10) + CH2(T)(18) ⇔ H(8) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.4+5.9
Arrhenius(A=(1.265e+06,'cm^3/(mol*s)'), n=2, Ea=(7230,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -5.18
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH3(19); H2(10), H(8); H2(10)+CH2(T)(18)=H(8)+CH3(19) 1.265000e+06 2.000 7.230
56. O2(4) + CH2(T)(18) ⇔ H(8) + OH(2) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(2.643e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -65.73
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O2(4), H(8); O2(4), OH(2); O2(4)+CH2(T)(18)=H(8)+OH(2)+CO(15) 2.643000e+12 0.000 1.000
57. O2(4) + CH2(T)(18) ⇔ H(8) + H(8) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.844e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = -86.46
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO2(16); O2(4), H(8); O2(4), H(8); O2(4)+CH2(T)(18)=H(8)+H(8)+CO2(16) 1.844000e+12 0.000 1.000
58. O2(4) + CH2(T)(18) ⇔ O(9) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -58.63
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CH2O(20); O2(4), O(9); O2(4)+CH2(T)(18)=O(9)+CH2O(20) 1.600000e+12 0.000 1.000
59. O2(4) + CH2(T)(18) ⇔ H2(10) + CO2(16) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.836e+12,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -187.61
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = -183.64
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO2(16); O2(4), H2(10); O2(4)+CH2(T)(18)=H2(10)+CO2(16) 1.836000e+12 0.000 1.000
60. O2(4) + CH2(T)(18) ⇔ H2O(5) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.6
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -177.66
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -176.66
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), CO(15); O2(4), H2O(5); O2(4)+CH2(T)(18)=H2O(5)+CO(15) 5.200000e+11 0.000 1.000
61. C(6) + CH2(T)(18) ⇔ H(8) + C2H(22) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.03
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -75.89
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H(22); C(6), H(8); C(6)+CH2(T)(18)=H(8)+C2H(22) 5.000000e+13 0.000 0.000
62. CH(7) + CH2(T)(18) ⇔ H(8) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -129.32
S298 (cal/mol*K) = -14.95
G298 (kcal/mol) = -124.86
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H2(23); CH(7), H(8); CH(7)+CH2(T)(18)=H(8)+C2H2(23) 4.000000e+13 0.000 0.000
63. CH2(T)(18) + CH2(T)(18) ⇔ H(8) + H(8) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.9+6.7+7.1
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10989,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.37
S298 (cal/mol*K) = 9.58
G298 (kcal/mol) = -31.23
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), C2H2(23); CH2(T)(18), H(8); CH2(T)(18), H(8); CH2(T)(18)+CH2(T)(18)=H(8)+H(8)+C2H2(23) 2.000000e+14 0.000 10.989
64. CH2(T)(18) + CH2(T)(18) ⇔ H2(10) + H2CC(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.6+7.5+7.9
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11944,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.58
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -85.84
! Library reaction: FFCM1(-) ! Flux pairs: CH2(T)(18), H2CC(24); CH2(T)(18), H2(10); CH2(T)(18)+CH2(T)(18)=H2(10)+H2CC(24) 1.600000e+15 0.000 11.944
65. N2 + CH2(S)(25) ⇔ N2 + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(471,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); N2, N2; N2+CH2(S)(25)=N2+CH2(T)(18) 1.200000e+13 0.000 0.471
66. Ar(11) + CH2(S)(25) ⇔ Ar(11) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.9+6.9
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); Ar(11), Ar(11); Ar(11)+CH2(S)(25)=Ar(11)+CH2(T)(18) 9.000000e+12 0.000 0.600
67. He(12) + CH2(S)(25) ⇔ He(12) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.7+6.7
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(755,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); He(12), He(12); He(12)+CH2(S)(25)=He(12)+CH2(T)(18) 6.620000e+12 0.000 0.755
68. H(8) + CH2(S)(25) ⇔ H2(10) + CH(7) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -12.95
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH(7); H(8), H2(10); H(8)+CH2(S)(25)=H2(10)+CH(7) 3.000000e+13 0.000 0.000
69. O(9) + CH2(S)(25) ⇔ H(8) + H(8) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.21
S298 (cal/mol*K) = 18.35
G298 (kcal/mol) = -89.68
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CO(15); O(9), H(8); O(9), H(8); O(9)+CH2(S)(25)=H(8)+H(8)+CO(15) 3.000000e+13 0.000 0.000
70. OH(2) + CH2(S)(25) ⇔ H(8) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -82.58
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2O(20); OH(2), H(8); OH(2)+CH2(S)(25)=H(8)+CH2O(20) 3.000000e+13 0.000 0.000
71. H2(10) + CH2(S)(25) ⇔ H(8) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.291e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -14.59
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH3(19); H2(10), H(8); H2(10)+CH2(S)(25)=H(8)+CH3(19) 8.291000e+13 0.000 0.000
72. O2(4) + CH2(S)(25) ⇔ O2(4) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.13e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); O2(4), O2(4); O2(4)+CH2(S)(25)=O2(4)+CH2(T)(18) 3.130000e+13 0.000 0.000
74. H2O(5) + CH2(S)(25) ⇔ H2O(5) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.51e+13,'cm^3/(mol*s)'), n=0, Ea=(-431,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2(T)(18); H2O(5), H2O(5); H2O(5)+CH2(S)(25)=H2O(5)+CH2(T)(18) 1.510000e+13 0.000 -0.431
75. H2O(5) + CH2(S)(25) ⇔ H2(10) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.7+5.4+5.1
Arrhenius(A=(6.67e+21,'cm^3/(mol*s)'), n=-3.134, Ea=(3300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.84
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -68.82
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH2O(20); H2O(5), H2(10); H2O(5)+CH2(S)(25)=H2(10)+CH2O(20) 6.670000e+21 -3.134 3.300
76. H2O2(14) + CH2(S)(25) ⇔ OH(2) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = -55.80
! Library reaction: FFCM1(-) ! Flux pairs: CH2(S)(25), CH3O(27); H2O2(14), OH(2); H2O2(14)+CH2(S)(25)=OH(2)+CH3O(27) 1.290000e+14 -0.138 0.000
77. CO(15) + CH2(S)(25) ⇔ CO(15) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CO(15); CH2(S)(25), CH2(T)(18); CO(15)+CH2(S)(25)=CO(15)+CH2(T)(18) 9.000000e+12 0.000 0.000
78. CO2(16) + CH2(S)(25) ⇔ CO2(16) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), CO2(16); CH2(S)(25), CH2(T)(18); CO2(16)+CH2(S)(25)=CO2(16)+CH2(T)(18) 1.330000e+13 0.000 0.000
79. CO2(16) + CH2(S)(25) ⇔ CO(15) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -61.84
! Library reaction: FFCM1(-) ! Flux pairs: CO2(16), CH2O(20); CH2(S)(25), CO(15); CO2(16)+CH2(S)(25)=CO(15)+CH2O(20) 6.620000e+12 0.000 0.000
82. H(8) + CH2O(20) ⇔ H2(10) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.5+7.8
Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2742,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -17.43
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); H(8), H2(10); H(8)+CH2O(20)=H2(10)+HCO(17) 7.149000e+07 1.900 2.742
83. O(9) + CH2O(20) ⇔ OH(2) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.0+7.2
Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2762,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -16.53
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O(9), OH(2); O(9)+CH2O(20)=OH(2)+HCO(17) 4.244000e+11 0.570 2.762
84. OH(2) + CH2O(20) ⇔ H2O(5) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.3+7.4
Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1055,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -31.19
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); OH(2), H2O(5); OH(2)+CH2O(20)=H2O(5)+HCO(17) 8.338000e+07 1.630 -1.055
85. O2(4) + CH2O(20) ⇔ HO2(13) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-1.0+2.1+3.8
Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36460,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = 37.04
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); O2(4), HO2(13); O2(4)+CH2O(20)=HO2(13)+HCO(17) 3.297000e+05 2.500 36.460
86. HO2(13) + CH2O(20) ⇔ H2O2(14) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.1+5.3+6.0
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10210,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 0.01
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); HO2(13), H2O2(14); HO2(13)+CH2O(20)=H2O2(14)+HCO(17) 7.111000e+04 2.500 10.210
87. CH(7) + CH2O(20) ⇔ H(8) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-517,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -73.28
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), CH2CO(28); CH(7), H(8); CH(7)+CH2O(20)=H(8)+CH2CO(28) 9.640000e+13 0.000 -0.517
88. CH2(T)(18) + CH2O(20) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.1+6.6
Arrhenius(A=(0.074,'cm^3/(mol*s)'), n=4.21, Ea=(1120,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -22.61
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH2(T)(18), CH3(19); CH2(T)(18)+CH2O(20)=HCO(17)+CH3(19) 7.400000e-02 4.210 1.120
89. CH2(S)(25) + CH2O(20) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.2+7.2
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.28
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -32.02
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH2(S)(25), CH3(19); CH2(S)(25)+CH2O(20)=HCO(17)+CH3(19) 1.330000e+13 0.000 -0.550
90. CH2O(20) + C2H(22) ⇔ HCO(17) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5862,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -44.54
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH2O(20), HCO(17); CH2O(20)+C2H(22)=HCO(17)+C2H2(23) 5.400000e+03 2.810 5.862
91. CH2O(20) + C2H3(29) ⇔ HCO(17) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5862,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.14
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -21.51
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH2O(20), HCO(17); CH2O(20)+C2H3(29)=HCO(17)+C2H4(30) 5.400000e+03 2.810 5.862
93. O(9) + CH3(19) ⇔ H(8) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O(9), H(8); O(9)+CH3(19)=H(8)+CH2O(20) 5.722000e+13 0.000 0.000
94. O(9) + CH3(19) ⇔ H(8) + H2(10) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -75.09
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CO(15); O(9), H(8); O(9), H2(10); O(9)+CH3(19)=H(8)+H2(10)+CO(15) 2.384000e+13 0.000 0.000
96. OH(2) + CH3(19) ⇔ H2O(5) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.5+6.2+6.7
Arrhenius(A=(44640,'cm^3/(mol*s)'), n=2.57, Ea=(3998,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -8.58
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2(T)(18); OH(2), H2O(5); OH(2)+CH3(19)=H2O(5)+CH2(T)(18) 4.464000e+04 2.570 3.998
97. OH(2) + CH3(19) ⇔ H2O(5) + CH2(S)(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(7.81e+15,'cm^3/(mol*s)'), n=-0.91, Ea=(546,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 0.83
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2(S)(25); OH(2), H2O(5); OH(2)+CH3(19)=H2O(5)+CH2(S)(25) 7.810000e+15 -0.910 0.546
98. OH(2) + CH3(19) ⇔ H2(10) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.1+6.1+6.1
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2177,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -67.99
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); OH(2), H2(10); OH(2)+CH3(19)=H2(10)+CH2O(20) 2.735000e+09 0.734 -2.177
99. HO2(13) + CH3(19) ⇔ O2(4) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.6+6.8
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3022,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -53.54
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH4(3); HO2(13), O2(4); HO2(13)+CH3(19)=O2(4)+CH4(3) 1.269000e+05 2.228 -3.022
100. HO2(13) + CH3(19) ⇔ OH(2) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-590,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -23.77
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); HO2(13), OH(2); HO2(13)+CH3(19)=OH(2)+CH3O(27) 8.821000e+12 0.000 -0.590
101. O2(4) + CH3(19) ⇔ O(9) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.7+2.8+3.8
Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28297,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.80
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH3O(27); O2(4), O(9); O2(4)+CH3(19)=O(9)+CH3O(27) 8.104000e+12 0.000 28.297
102. O2(4) + CH3(19) ⇔ OH(2) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.7+4.4
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9768,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -52.54
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), CH2O(20); O2(4), OH(2); O2(4)+CH3(19)=OH(2)+CH2O(20) 9.977000e+01 2.860 9.768
103. C(6) + CH3(19) ⇔ H(8) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -97.82
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H2(23); C(6), H(8); C(6)+CH3(19)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000
104. CH(7) + CH3(19) ⇔ H(8) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -52.43
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H3(29); CH(7), H(8); CH(7)+CH3(19)=H(8)+C2H3(29) 3.062000e+13 0.000 0.000
105. CH2(T)(18) + CH3(19) ⇔ H(8) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.824e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -13.17
G298 (kcal/mol) = -60.05
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H4(30); CH2(T)(18), H(8); CH2(T)(18)+CH3(19)=H(8)+C2H4(30) 9.824000e+13 0.000 0.000
106. CH2(S)(25) + CH3(19) ⇔ H(8) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.95
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -69.46
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H4(30); CH2(S)(25), H(8); CH2(S)(25)+CH3(19)=H(8)+C2H4(30) 1.400000e+13 0.000 -0.497
108. CH3(19) + CH3(19) ⇔ H(8) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 12.75
! Library reaction: FFCM1(-) ! Flux pairs: CH3(19), C2H5(32); CH3(19), H(8); CH3(19)+CH3(19)=H(8)+C2H5(32) 7.621000e+12 0.100 10.600
109. HCO(17) + CH3(19) ⇔ CO(15) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -86.82
! Library reaction: FFCM1(-) ! Flux pairs: HCO(17), CO(15); CH3(19), CH4(3); HCO(17)+CH3(19)=CO(15)+CH4(3) 5.300000e+12 0.000 0.000
110. CH2O(20) + CH3(19) ⇔ HCO(17) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.6+6.1
Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4310,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -16.50
! Library reaction: FFCM1(-) ! Flux pairs: CH2O(20), HCO(17); CH3(19), CH4(3); CH2O(20)+CH3(19)=HCO(17)+CH4(3) 3.213000e+01 3.360 4.310
113. H(8) + CH3O(27) ⇔ H(8) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.2
Arrhenius(A=(1.29e+07,'cm^3/(mol*s)'), n=1.82, Ea=(-703,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2OH(33); H(8), H(8); H(8)+CH3O(27)=H(8)+CH2OH(33) 1.290000e+07 1.820 -0.703
114. H(8) + CH3O(27) ⇔ H2(10) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(596,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); H(8), H2(10); H(8)+CH3O(27)=H2(10)+CH2O(20) 3.790000e+13 0.000 0.596
115. H(8) + CH3O(27) ⇔ OH(2) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.7
Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-26,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -15.26
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH3(19); H(8), OH(2); H(8)+CH3O(27)=OH(2)+CH3(19) 3.880000e+14 -0.264 -0.026
116. H(8) + CH3O(27) ⇔ H2O(5) + CH2(S)(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(1.97e+11,'cm^3/(mol*s)'), n=0.414, Ea=(243,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.38
S298 (cal/mol*K) = 6.87
G298 (kcal/mol) = -14.42
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2(S)(25); H(8), H2O(5); H(8)+CH3O(27)=H2O(5)+CH2(S)(25) 1.970000e+11 0.414 0.243
117. O(9) + CH3O(27) ⇔ OH(2) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -82.34
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O(9), OH(2); O(9)+CH3O(27)=OH(2)+CH2O(20) 3.780000e+12 0.000 0.000
118. OH(2) + CH3O(27) ⇔ H2O(5) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -97.00
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); OH(2), H2O(5); OH(2)+CH3O(27)=H2O(5)+CH2O(20) 1.810000e+13 0.000 0.000
119. O2(4) + CH3O(27) ⇔ HO2(13) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.2+4.4+4.5
Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2603,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.77
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); O2(4), HO2(13); O2(4)+CH3O(27)=HO2(13)+CH2O(20) 6.320000e+10 0.000 2.603
120. CH3(19) + CH3O(27) ⇔ CH2O(20) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -82.32
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CH2O(20); CH3(19), CH4(3); CH3(19)+CH3O(27)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000
121. CO(15) + CH3O(27) ⇔ CO2(16) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.2+5.6
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(11000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.70
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -35.99
! Library reaction: FFCM1(-) ! Flux pairs: CH3O(27), CO2(16); CO(15), CH3(19); CO(15)+CH3O(27)=CO2(16)+CH3(19) 6.000000e+12 0.000 11.000
124. H(8) + CH2OH(33) ⇔ H2(10) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.44e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.13
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.46
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); H(8), H2(10); H(8)+CH2OH(33)=H2(10)+CH2O(20) 2.440000e+13 0.000 0.000
125. H(8) + CH2OH(33) ⇔ OH(2) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+8.0+8.0
Arrhenius(A=(2.006e+13,'cm^3/(mol*s)'), n=0.198, Ea=(-241,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -5.47
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH3(19); H(8), OH(2); H(8)+CH2OH(33)=OH(2)+CH3(19) 2.006000e+13 0.198 -0.241
126. H(8) + CH2OH(33) ⇔ H2O(5) + CH2(S)(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.6+6.7+6.8
Arrhenius(A=(1.28e+11,'cm^3/(mol*s)'), n=0.516, Ea=(215,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.29
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -4.64
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2(S)(25); H(8), H2O(5); H(8)+CH2OH(33)=H2O(5)+CH2(S)(25) 1.280000e+11 0.516 0.215
127. O(9) + CH2OH(33) ⇔ OH(2) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -72.55
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); O(9), OH(2); O(9)+CH2OH(33)=OH(2)+CH2O(20) 9.030000e+13 0.000 0.000
128. OH(2) + CH2OH(33) ⇔ H2O(5) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -87.21
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); OH(2), H2O(5); OH(2)+CH2OH(33)=H2O(5)+CH2O(20) 2.410000e+13 0.000 0.000
129. O2(4) + CH2OH(33) ⇔ HO2(13) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.0+7.3+7.5
Arrhenius(A=(7.298e+13,'cm^3/(mol*s)'), n=0, Ea=(3736,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -18.99
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); O2(4), HO2(13); O2(4)+CH2OH(33)=HO2(13)+CH2O(20) 7.298000e+13 0.000 3.736
130. CH3(19) + CH2OH(33) ⇔ CH2O(20) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.90
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -72.53
! Library reaction: FFCM1(-) ! Flux pairs: CH2OH(33), CH2O(20); CH3(19), CH4(3); CH3(19)+CH2OH(33)=CH2O(20)+CH4(3) 2.400000e+13 0.000 0.000
131. H(8) + CH4(3) ⇔ H2(10) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.9
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9588,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -0.93
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); H(8), H2(10); H(8)+CH4(3)=H2(10)+CH3(19) 4.781000e+05 2.500 9.588
132. O(9) + CH4(3) ⇔ OH(2) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.7+6.6+7.1
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8485,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -0.02
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); O(9), OH(2); O(9)+CH4(3)=OH(2)+CH3(19) 6.786000e+08 1.560 8.485
133. OH(2) + CH4(3) ⇔ H2O(5) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2446,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -14.68
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); OH(2), H2O(5); OH(2)+CH4(3)=H2O(5)+CH3(19) 9.839000e+05 2.182 2.446
134. HO2(13) + CH4(3) ⇔ H2O2(14) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.46
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = 16.51
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); HO2(13), H2O2(14); HO2(13)+CH4(3)=H2O2(14)+CH3(19) 4.778000e+04 2.500 21.000
135. CH(7) + CH4(3) ⇔ H(8) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-397,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -57.44
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), C2H4(30); CH(7), H(8); CH(7)+CH4(3)=H(8)+C2H4(30) 3.000000e+13 0.000 -0.397
136. CH2(T)(18) + CH4(3) ⇔ CH3(19) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.5+6.1
Arrhenius(A=(2.483e+06,'cm^3/(mol*s)'), n=2, Ea=(8270,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -6.11
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); CH2(T)(18), CH3(19); CH2(T)(18)+CH4(3)=CH3(19)+CH3(19) 2.483000e+06 2.000 8.270
137. CH2(S)(25) + CH4(3) ⇔ CH3(19) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(1.867e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -15.52
! Library reaction: FFCM1(-) ! Flux pairs: CH4(3), CH3(19); CH2(S)(25), CH3(19); CH2(S)(25)+CH4(3)=CH3(19)+CH3(19) 1.867000e+13 0.000 -0.497
138. CH4(3) + C2H(22) ⇔ CH3(19) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(600,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.35
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -28.03
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH4(3), CH3(19); CH4(3)+C2H(22)=CH3(19)+C2H2(23) 1.300000e+13 0.000 0.600
139. H(8) + CH3OH(26) ⇔ H2(10) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.0+6.8+7.3
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5912,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -9.51
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); H(8), H2(10); H(8)+CH3OH(26)=H2(10)+CH2OH(33) 1.550000e+06 2.351 5.912
140. H(8) + CH3OH(26) ⇔ H2(10) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+5.9+6.6
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11134,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = 0.27
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); H(8), H2(10); H(8)+CH3OH(26)=H2(10)+CH3O(27) 5.490000e+06 2.147 11.134
141. O(9) + CH3OH(26) ⇔ OH(2) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.6+6.8
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5306,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 6.31
G298 (kcal/mol) = -8.61
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); O(9), OH(2); O(9)+CH3OH(26)=OH(2)+CH2OH(33) 2.470000e+13 0.000 5.306
142. O(9) + CH3OH(26) ⇔ OH(2) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.6+5.9
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9040,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = 1.18
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); O(9), OH(2); O(9)+CH3OH(26)=OH(2)+CH3O(27) 8.200000e+12 0.000 9.040
143. OH(2) + CH3OH(26) ⇔ H2O(5) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.1
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-965.2,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.68
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -23.27
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); OH(2), H2O(5); OH(2)+CH3OH(26)=H2O(5)+CH2OH(33) 1.420000e+05 2.370 -0.965
144. OH(2) + CH3OH(26) ⇔ H2O(5) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.8+7.1
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(53.3,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -13.48
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); OH(2), H2O(5); OH(2)+CH3OH(26)=H2O(5)+CH3O(27) 1.600000e+04 2.700 0.053
145. O2(4) + CH3OH(26) ⇔ HO2(13) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.0+0.5+2.4
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42760,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 46.92
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = 44.96
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); O2(4), HO2(13); O2(4)+CH3OH(26)=HO2(13)+CH2OH(33) 3.580000e+05 2.270 42.760
146. HO2(13) + CH3OH(26) ⇔ H2O2(14) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.9
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10213,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.56
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 7.92
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); HO2(13), H2O2(14); HO2(13)+CH3OH(26)=H2O2(14)+CH2OH(33) 2.280000e-05 5.060 10.213
147. HO2(13) + CH3OH(26) ⇔ H2O2(14) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.3+3.2+4.4
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16233,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 17.71
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); HO2(13), H2O2(14); HO2(13)+CH3OH(26)=H2O2(14)+CH3O(27) 3.340000e-02 4.120 16.233
148. CH(7) + CH3OH(26) ⇔ CH2O(20) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+6.8+6.6
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -84.61
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2O(20); CH(7), CH3(19); CH(7)+CH3OH(26)=CH2O(20)+CH3(19) 9.040000e+18 -1.930 0.000
149. CH2(T)(18) + CH3OH(26) ⇔ CH3(19) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -14.69
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH2(T)(18), CH3(19); CH2(T)(18)+CH3OH(26)=CH3(19)+CH2OH(33) 3.200000e+01 3.200 7.175
150. CH2(T)(18) + CH3OH(26) ⇔ CH3(19) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -4.90
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH2(T)(18), CH3(19); CH2(T)(18)+CH3OH(26)=CH3(19)+CH3O(27) 1.450000e+01 3.100 6.940
151. CH2(S)(25) + CH3OH(26) ⇔ CH3(19) + CH3O(27) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -14.31
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH2(S)(25), CH3(19); CH2(S)(25)+CH3OH(26)=CH3(19)+CH3O(27) 7.000000e+12 0.000 -0.550
152. CH2(S)(25) + CH3OH(26) ⇔ CH3(19) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.4+7.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-550,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.50
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -24.10
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH2(S)(25), CH3(19); CH2(S)(25)+CH3OH(26)=CH3(19)+CH2OH(33) 2.000000e+13 0.000 -0.550
153. CH3(19) + CH3OH(26) ⇔ CH2OH(33) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.9
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8720,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -8.58
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH2OH(33); CH3(19), CH4(3); CH3(19)+CH3OH(26)=CH2OH(33)+CH4(3) 6.650000e+02 3.030 8.720
154. CH3(19) + CH3OH(26) ⇔ CH3O(27) + CH4(3) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.3+4.9
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8710,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 1.20
! Library reaction: FFCM1(-) ! Flux pairs: CH3OH(26), CH3O(27); CH3(19), CH4(3); CH3(19)+CH3OH(26)=CH3O(27)+CH4(3) 2.150000e+04 2.270 8.710
155. CH3OH(26) + C2H(22) ⇔ CH2OH(33) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.25
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -36.62
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH3OH(26), CH2OH(33); CH3OH(26)+C2H(22)=CH2OH(33)+C2H2(23) 6.000000e+12 0.000 0.000
156. CH3OH(26) + C2H(22) ⇔ CH3O(27) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -26.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); CH3OH(26), CH3O(27); CH3OH(26)+C2H(22)=CH3O(27)+C2H2(23) 1.200000e+12 0.000 0.000
157. CH3OH(26) + C2H3(29) ⇔ CH2OH(33) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.36
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.59
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH3OH(26), CH2OH(33); CH3OH(26)+C2H3(29)=CH2OH(33)+C2H4(30) 3.200000e+01 3.200 7.175
158. CH3OH(26) + C2H3(29) ⇔ CH3O(27) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6940,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -3.80
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H4(30); CH3OH(26), CH3O(27); CH3OH(26)+C2H3(29)=CH3O(27)+C2H4(30) 1.450000e+01 3.100 6.940
160. O(9) + C2H(22) ⇔ CO(15) + CH(7) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -79.69
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), CO(15); O(9), CH(7); O(9)+C2H(22)=CO(15)+CH(7) 5.400000e+13 0.000 0.000
161. OH(2) + C2H(22) ⇔ H(8) + HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.91
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -47.34
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), HCCO(21); OH(2), H(8); OH(2)+C2H(22)=H(8)+HCCO(21) 2.000000e+13 0.000 0.000
162. H2(10) + C2H(22) ⇔ H(8) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.6+7.9
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(882,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.12
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -27.11
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), C2H2(23); H2(10), H(8); H2(10)+C2H(22)=H(8)+C2H2(23) 2.110000e+06 2.320 0.882
163. O2(4) + C2H(22) ⇔ CO(15) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -151.97
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -152.21
! Library reaction: FFCM1(-) ! Flux pairs: C2H(22), HCO(17); O2(4), CO(15); O2(4)+C2H(22)=CO(15)+HCO(17) 1.630000e+14 -0.350 0.000
164. H(8) + HCCO(21) ⇔ CO(15) + CH2(S)(25) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -20.30
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); H(8), CH2(S)(25); H(8)+HCCO(21)=CO(15)+CH2(S)(25) 1.320000e+14 0.000 0.000
165. O(9) + HCCO(21) ⇔ H(8) + CO(15) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.70
S298 (cal/mol*K) = 24.44
G298 (kcal/mol) = -109.98
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); O(9), H(8); O(9), CO(15); O(9)+HCCO(21)=H(8)+CO(15)+CO(15) 1.730000e+14 -0.112 0.000
166. O(9) + HCCO(21) ⇔ CO2(16) + CH(7) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1113,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -53.08
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO2(16); O(9), CH(7); O(9)+HCCO(21)=CO2(16)+CH(7) 2.950000e+13 0.000 1.113
167. O2(4) + HCCO(21) ⇔ OH(2) + CO(15) + CO(15) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(854,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.37
S298 (cal/mol*K) = 30.45
G298 (kcal/mol) = -95.44
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), CO(15); O2(4), OH(2); O2(4), CO(15); O2(4)+HCCO(21)=OH(2)+CO(15)+CO(15) 1.567000e+12 0.000 0.854
168. CH(7) + HCCO(21) ⇔ CO(15) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -156.78
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -154.57
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H2(23); CH(7), CO(15); CH(7)+HCCO(21)=CO(15)+C2H2(23) 5.000000e+13 0.000 0.000
169. CH2(T)(18) + HCCO(21) ⇔ CO(15) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.60
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -90.86
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H3(29); CH2(T)(18), CO(15); CH2(T)(18)+HCCO(21)=CO(15)+C2H3(29) 3.000000e+13 0.000 0.000
170. HCCO(21) + HCCO(21) ⇔ CO(15) + CO(15) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.31
S298 (cal/mol*K) = 24.64
G298 (kcal/mol) = -90.65
! Library reaction: FFCM1(-) ! Flux pairs: HCCO(21), C2H2(23); HCCO(21), CO(15); HCCO(21), CO(15); HCCO(21)+HCCO(21)=CO(15)+CO(15)+C2H2(23) 1.000000e+13 0.000 0.000
171. C2H2(23) ⇔ H2CC(24) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.7-2.3+1.0+2.6
log10(k(10 bar)/[mole,m,s]) -11.7-1.3+2.0+3.6
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50750,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.69, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), H2CC(24); C2H2(23)(+M)=H2CC(24)(+M) 8.000e+14 -0.520 50.750 Ar(11)/0.69/ He(12)/0.70/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.450e+15 -0.640 49.700 /
173. O(9) + C2H2(23) ⇔ H(8) + HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.7+7.1+7.3
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2206,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -19.33
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), HCCO(21); O(9), H(8); O(9)+C2H2(23)=H(8)+HCCO(21) 8.679000e+08 1.400 2.206
174. O(9) + C2H2(23) ⇔ CO(15) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.1+6.5+6.7
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2206,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.86
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = -49.04
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); O(9), CH2(T)(18); O(9)+C2H2(23)=CO(15)+CH2(T)(18) 2.304000e+08 1.400 2.206
175. OH(2) + C2H2(23) ⇔ H(8) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.2+5.6+6.0
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2370,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -21.58
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CH2CO(28); OH(2), H(8); OH(2)+C2H2(23)=H(8)+CH2CO(28) 8.670000e-01 3.566 -2.370
176. OH(2) + C2H2(23) ⇔ H2O(5) + C2H(22) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.7+5.6
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = 13.35
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), C2H(22); OH(2), H2O(5); OH(2)+C2H2(23)=H2O(5)+C2H(22) 2.630000e+06 2.140 17.060
177. OH(2) + C2H2(23) ⇔ CO(15) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-731,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -55.13
! Library reaction: FFCM1(-) ! Flux pairs: C2H2(23), CO(15); OH(2), CH3(19); OH(2)+C2H2(23)=CO(15)+CH3(19) 6.140000e+05 1.620 -0.731
178. H(8) + H2CC(24) ⇔ H(8) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -43.99
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -42.56
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), C2H2(23); H(8), H(8); H(8)+H2CC(24)=H(8)+C2H2(23) 5.000000e+13 0.000 0.000
179. OH(2) + H2CC(24) ⇔ H(8) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.91
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -64.14
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), CH2CO(28); OH(2), H(8); OH(2)+H2CC(24)=H(8)+CH2CO(28) 2.000000e+13 0.000 0.000
180. O2(4) + H2CC(24) ⇔ HCO(17) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.32
S298 (cal/mol*K) = 5.36
G298 (kcal/mol) = -79.91
! Library reaction: FFCM1(-) ! Flux pairs: H2CC(24), HCO(17); O2(4), HCO(17); O2(4)+H2CC(24)=HCO(17)+HCO(17) 1.124000e+13 0.000 0.000
181. CO(15) + CH2(T)(18) ⇔ CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4510,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7095,'cal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1226,'K'), T2=(5185,'K'), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -78.86
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = -68.81
! Library reaction: FFCM1(-) ! Flux pairs: CO(15), CH2CO(28); CH2(T)(18), CH2CO(28); CO(15)+CH2(T)(18)(+M)=CH2CO(28)(+M) 8.100e+11 0.500 4.510 He(12)/0.70/ Ar(11)/0.70/ CH4(3)/2.00/ H2O(5)/6.00/ CO2(16)/2.00/ CO(15)/1.50/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.910e-01 275 1.23e+03 5.18e+03 /
182. H(8) + CH2CO(28) ⇔ H2(10) + HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.7+5.9+6.6
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 1.34
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); H(8), H2(10); H(8)+CH2CO(28)=H2(10)+HCCO(21) 4.200000e+07 1.900 11.850
183. H(8) + CH2CO(28) ⇔ CO(15) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2780,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -33.54
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO(15); H(8), CH3(19); H(8)+CH2CO(28)=CO(15)+CH3(19) 7.676000e+08 1.450 2.780
184. O(9) + CH2CO(28) ⇔ OH(2) + HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.5+5.9
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10300,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = 2.25
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); O(9), OH(2); O(9)+CH2CO(28)=OH(2)+HCCO(21) 1.000000e+13 0.000 10.300
185. O(9) + CH2CO(28) ⇔ CO2(16) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.9
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = -48.19
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO2(16); O(9), CH2(T)(18); O(9)+CH2CO(28)=CO2(16)+CH2(T)(18) 1.080000e+12 0.000 1.351
186. O(9) + CH2CO(28) ⇔ HCO(17) + HCO(17) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -30.31
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCO(17); O(9), HCO(17); O(9)+CH2CO(28)=HCO(17)+HCO(17) 3.610000e+11 0.000 1.351
187. O(9) + CH2CO(28) ⇔ CO(15) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1351,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -100.63
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2O(20); O(9), CO(15); O(9)+CH2CO(28)=CO(15)+CH2O(20) 3.610000e+11 0.000 1.351
188. OH(2) + CH2CO(28) ⇔ H2O(5) + HCCO(21) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.9
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2220,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -12.41
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), HCCO(21); OH(2), H2O(5); OH(2)+CH2CO(28)=H2O(5)+HCCO(21) 1.120000e+04 2.740 2.220
189. OH(2) + CH2CO(28) ⇔ CO2(16) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -54.28
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CO2(16); OH(2), CH3(19); OH(2)+CH2CO(28)=CO2(16)+CH3(19) 6.800000e+11 0.000 -1.013
190. OH(2) + CH2CO(28) ⇔ CO(15) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.2+6.2+6.1
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1013,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.63
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -28.07
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), CH2OH(33); OH(2), CO(15); OH(2)+CH2CO(28)=CO(15)+CH2OH(33) 1.010000e+12 0.000 -1.013
191. CH(7) + CH2CO(28) ⇔ CO(15) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -85.98
! Library reaction: FFCM1(-) ! Flux pairs: CH2CO(28), C2H3(29); CH(7), CO(15); CH(7)+CH2CO(28)=CO(15)+C2H3(29) 1.450000e+14 0.000 0.000
193. H(8) + C2H3(29) ⇔ H2(10) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -67.25
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); H(8), H2(10); H(8)+C2H3(29)=H2(10)+C2H2(23) 1.210000e+12 0.000 0.000
194. H(8) + C2H3(29) ⇔ H2(10) + H2CC(24) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -24.69
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), H2CC(24); H(8), H2(10); H(8)+C2H3(29)=H2(10)+H2CC(24) 4.893000e+13 0.000 0.000
195. O(9) + C2H3(29) ⇔ H(8) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -87.93
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2CO(28); O(9), H(8); O(9)+C2H3(29)=H(8)+CH2CO(28) 3.010000e+13 0.000 0.000
196. OH(2) + C2H3(29) ⇔ H2O(5) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.00
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -81.01
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); OH(2), H2O(5); OH(2)+C2H3(29)=H2O(5)+C2H2(23) 2.100000e+13 0.000 0.000
197. OH(2) + C2H3(29) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = 0.16
G298 (kcal/mol) = -34.63
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), HCO(17); OH(2), CH3(19); OH(2)+C2H3(29)=HCO(17)+CH3(19) 6.000000e+12 0.000 0.000
198. OH(2) + C2H3(29) ⇔ H(8) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.11
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -27.58
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH3CO(34); OH(2), H(8); OH(2)+C2H3(29)=H(8)+CH3CO(34) 3.000000e+12 0.000 0.000
199. O2(4) + C2H3(29) ⇔ HCO(17) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.4
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(580,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.86
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -87.17
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2O(20); O2(4), HCO(17); O2(4)+C2H3(29)=HCO(17)+CH2O(20) 3.936000e+15 -0.959 0.580
200. O2(4) + C2H3(29) ⇔ O(9) + CH2CHO(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.2+6.3
Arrhenius(A=(1.849e+09,'cm^3/(mol*s)'), n=0.923, Ea=(226,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.27
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -6.92
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), CH2CHO(35); O2(4), O(9); O2(4)+C2H3(29)=O(9)+CH2CHO(35) 1.849000e+09 0.923 0.226
201. O2(4) + C2H3(29) ⇔ HO2(13) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.5+5.0+5.4
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(186,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.40
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -12.78
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); O2(4), HO2(13); O2(4)+C2H3(29)=HO2(13)+C2H2(23) 4.400000e+01 2.950 0.186
202. CH3(19) + C2H3(29) ⇔ CH4(3) + C2H2(23) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.1+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-765,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.22
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -66.32
! Library reaction: FFCM1(-) ! Flux pairs: C2H3(29), C2H2(23); CH3(19), CH4(3); CH3(19)+C2H3(29)=CH4(3)+C2H2(23) 9.000000e+12 0.000 -0.765
204. CH2CHO(35) ⇔ CO(15) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.9+6.1+6.9
log10(k(10 bar)/[mole,m,s]) -4.4+4.2+6.7+7.6
Troe(arrheniusHigh=Arrhenius(A=(2.93e+12,'s^-1'), n=0.29, Ea=(40326,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.34e+27,'cm^3/(mol*s)'), n=-3.18, Ea=(33445,'cal/mol'), T0=(1,'K')), alpha=0.211, T3=(199,'K'), T1=(2032,'K'), T2=(111702,'K'), efficiencies={Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 31.71
G298 (kcal/mol) = -3.75
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CO(15); CH2CHO(35), CH3(19); CH2CHO(35)(+M)=CO(15)+CH3(19)(+M) 2.930e+12 0.290 40.326 H2(10)/2.00/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.00/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H2(23)/3.00/ C2H4(30)/3.00/ C2H6(31)/3.00/ LOW/ 2.340e+27 -3.180 33.445 / TROE/ 2.110e-01 199 2.03e+03 1.12e+05 /
205. H(8) + CH2CHO(35) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = 10.69
G298 (kcal/mol) = -13.17
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), HCO(17); H(8), CH3(19); H(8)+CH2CHO(35)=HCO(17)+CH3(19) 2.200000e+13 0.000 0.000
206. H(8) + CH2CHO(35) ⇔ H2(10) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = -67.37
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2CO(28); H(8), H2(10); H(8)+CH2CHO(35)=H2(10)+CH2CO(28) 1.100000e+13 0.000 0.000
207. H(8) + CH2CHO(35) ⇔ H(8) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -6.12
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH3CO(34); H(8), H(8); H(8)+CH2CHO(35)=H(8)+CH3CO(34) 2.200000e+13 0.000 0.000
208. O(9) + CH2CHO(35) ⇔ H(8) + CO2(16) + CH2(T)(18) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = 24.80
G298 (kcal/mol) = -18.39
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CO2(16); O(9), H(8); O(9), CH2(T)(18); O(9)+CH2CHO(35)=H(8)+CO2(16)+CH2(T)(18) 1.580000e+14 0.000 0.000
209. OH(2) + CH2CHO(35) ⇔ H2O(5) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -81.32
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -81.13
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2CO(28); OH(2), H2O(5); OH(2)+CH2CHO(35)=H2O(5)+CH2CO(28) 1.200000e+13 0.000 0.000
210. OH(2) + CH2CHO(35) ⇔ HCO(17) + CH2OH(33) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.87
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = -7.70
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2OH(33); OH(2), HCO(17); OH(2)+CH2CHO(35)=HCO(17)+CH2OH(33) 3.010000e+13 0.000 0.000
211. O2(4) + CH2CHO(35) ⇔ OH(2) + CO(15) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.58
S298 (cal/mol*K) = 32.56
G298 (kcal/mol) = -56.29
! Library reaction: FFCM1(-) ! Flux pairs: CH2CHO(35), CH2O(20); O2(4), OH(2); O2(4), CO(15); O2(4)+CH2CHO(35)=OH(2)+CO(15)+CH2O(20) 2.300000e+10 0.000 0.000
214. H(8) + CH3CO(34) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -7.04
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), HCO(17); H(8), CH3(19); H(8)+CH3CO(34)=HCO(17)+CH3(19) 9.600000e+13 0.000 0.000
215. O(9) + CH3CO(34) ⇔ OH(2) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -60.34
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); O(9), OH(2); O(9)+CH3CO(34)=OH(2)+CH2CO(28) 5.270000e+13 0.000 0.000
216. O(9) + CH3CO(34) ⇔ CO2(16) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.62
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO2(16); O(9), CH3(19); O(9)+CH3CO(34)=CO2(16)+CH3(19) 1.580000e+14 0.000 0.000
217. OH(2) + CH3CO(34) ⇔ H2O(5) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -75.00
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); OH(2), H2O(5); OH(2)+CH3CO(34)=H2O(5)+CH2CO(28) 1.200000e+13 0.000 0.000
218. OH(2) + CH3CO(34) ⇔ OH(2) + CO(15) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = 2.38
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO(15); OH(2), OH(2); OH(2), CH3(19); OH(2)+CH3CO(34)=OH(2)+CO(15)+CH3(19) 3.000000e+13 0.000 0.000
219. HO2(13) + CH3CO(34) ⇔ OH(2) + CO2(16) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = 22.75
G298 (kcal/mol) = -57.38
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CO2(16); HO2(13), OH(2); HO2(13), CH3(19); HO2(13)+CH3CO(34)=OH(2)+CO2(16)+CH3(19) 3.000000e+13 0.000 0.000
220. O2(4) + CH3CO(34) ⇔ HO2(13) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -6.78
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); O2(4), HO2(13); O2(4)+CH3CO(34)=HO2(13)+CH2CO(28) 2.300000e+10 0.000 0.000
221. CH3(19) + CH3CO(34) ⇔ CH4(3) + CH2CO(28) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.02
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -60.32
! Library reaction: FFCM1(-) ! Flux pairs: CH3CO(34), CH2CO(28); CH3(19), CH4(3); CH3(19)+CH3CO(34)=CH4(3)+CH2CO(28) 6.080000e+12 0.000 0.000
224. H(8) + CH3CHO(36) ⇔ H2(10) + CH2CHO(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -10.11
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH2CHO(35); H(8), H2(10); H(8)+CH3CHO(36)=H2(10)+CH2CHO(35) 2.050000e+09 1.160 2.405
225. H(8) + CH3CHO(36) ⇔ H2(10) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.6+6.9
Arrhenius(A=(2.05e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2405,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.84
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.23
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); H(8), H2(10); H(8)+CH3CHO(36)=H2(10)+CH3CO(34) 2.050000e+09 1.160 2.405
226. O(9) + CH3CHO(36) ⇔ OH(2) + CH2CHO(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = 4.24
G298 (kcal/mol) = -9.20
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH2CHO(35); O(9), OH(2); O(9)+CH3CHO(36)=OH(2)+CH2CHO(35) 2.920000e+12 0.000 1.808
227. O(9) + CH3CHO(36) ⇔ OH(2) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.1+6.2+6.3
Arrhenius(A=(2.92e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.45
S298 (cal/mol*K) = 6.30
G298 (kcal/mol) = -15.32
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); O(9), OH(2); O(9)+CH3CHO(36)=OH(2)+CH3CO(34) 2.920000e+12 0.000 1.808
228. OH(2) + CH3CHO(36) ⇔ H2O(5) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+7.1
Arrhenius(A=(2.69e+08,'cm^3/(mol*s)'), n=1.35, Ea=(-1574,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.40
S298 (cal/mol*K) = 1.96
G298 (kcal/mol) = -29.99
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); OH(2), H2O(5); OH(2)+CH3CHO(36)=H2O(5)+CH3CO(34) 2.690000e+08 1.350 -1.574
229. O2(4) + CH3CHO(36) ⇔ HO2(13) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6-1.6+1.5+3.2
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37560,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 40.20
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = 38.24
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); O2(4), HO2(13); O2(4)+CH3CHO(36)=HO2(13)+CH3CO(34) 1.200000e+05 2.500 37.560
230. HO2(13) + CH3CHO(36) ⇔ H2O2(14) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10200,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.84
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 1.21
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); HO2(13), H2O2(14); HO2(13)+CH3CHO(36)=H2O2(14)+CH3CO(34) 4.100000e+04 2.500 10.200
231. CH3(19) + CH3CHO(36) ⇔ CH4(3) + CH3CO(34) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.5+5.2+5.6
Arrhenius(A=(2.72e+06,'cm^3/(mol*s)'), n=1.77, Ea=(5920,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.62
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = -15.30
! Library reaction: FFCM1(-) ! Flux pairs: CH3CHO(36), CH3CO(34); CH3(19), CH4(3); CH3(19)+CH3CHO(36)=CH4(3)+CH3CO(34) 2.720000e+06 1.770 5.920
232. C2H4(30) ⇔ H2(10) + H2CC(24) FFCM1(-)
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.5-3.6+1.6+3.9
log10(k(10 bar)/[mole,m,s]) -22.5-3.4+2.4+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87060,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67816,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[He]"): 0.7, Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 85.99
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 76.56
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), H2(10); C2H4(30), H2CC(24); C2H4(30)(+M)=H2(10)+H2CC(24)(+M) 3.985e+15 0.000 87.060 Ar(11)/0.70/ He(12)/0.70/ H2O(5)/6.00/ CO(15)/1.50/ CO2(16)/2.00/ CH4(3)/2.01/ CH2O(20)/2.50/ CH3OH(26)/3.00/ C2H6(31)/3.00/ LOW/ 3.710e+16 0.000 67.816 /
234. H(8) + C2H4(30) ⇔ H2(10) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.7+6.2+7.1
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11270,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.23
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 4.08
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); H(8), H2(10); H(8)+C2H4(30)=H2(10)+C2H3(29) 2.201000e+02 3.620 11.270
235. O(9) + C2H4(30) ⇔ HCO(17) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.1
Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(183,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -29.64
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), HCO(17); O(9), CH3(19); O(9)+C2H4(30)=HCO(17)+CH3(19) 8.355000e+06 1.880 0.183
236. O(9) + C2H4(30) ⇔ H(8) + CH2CHO(35) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.3+6.5
Arrhenius(A=(3.7e+09,'cm^3/(mol*s)'), n=0.907, Ea=(839,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.96
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -16.48
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2CHO(35); O(9), H(8); O(9)+C2H4(30)=H(8)+CH2CHO(35) 3.700000e+09 0.907 0.839
237. O(9) + C2H4(30) ⇔ CH2(T)(18) + CH2O(20) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.9+6.4+6.7
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.62, Ea=(459,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = 8.01
G298 (kcal/mol) = -7.03
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); O(9), CH2(T)(18); O(9)+C2H4(30)=CH2(T)(18)+CH2O(20) 1.400000e+04 2.620 0.459
238. OH(2) + C2H4(30) ⇔ H2O(5) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.2
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2216,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -9.68
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); OH(2), H2O(5); OH(2)+C2H4(30)=H2O(5)+C2H3(29) 2.144000e+04 2.745 2.216
239. OH(2) + C2H4(30) ⇔ CH2O(20) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.8+4.3+4.6
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2060,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -13.12
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), CH2O(20); OH(2), CH3(19); OH(2)+C2H4(30)=CH2O(20)+CH3(19) 1.780000e+05 1.680 2.060
240. OH(2) + C2H4(30) ⇔ H(8) + CH3CHO(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.0+5.7+6.2
MultiArrhenius(arrhenius=[Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=3.91, Ea=(1723,'cal/mol'), T0=(1,'K')), Arrhenius(A=(319000,'cm^3/(mol*s)'), n=2.19, Ea=(5256,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -7.28
! Library reaction: FFCM1(-) OH(2)+C2H4(30)=H(8)+CH3CHO(36) 2.380000e-02 3.910 1.723 DUPLICATE ! Library reaction: FFCM1(-) OH(2)+C2H4(30)=H(8)+CH3CHO(36) 3.190000e+05 2.190 5.256 DUPLICATE
241. CH3(19) + C2H4(30) ⇔ CH4(3) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.8+4.3+5.1
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16630,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 5.46
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 5.00
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); CH3(19), CH4(3); CH3(19)+C2H4(30)=CH4(3)+C2H3(29) 6.020000e+07 1.560 16.630
242. O2(4) + C2H4(30) ⇔ HO2(13) + C2H3(29) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-5.3-0.9+1.3
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 61.27
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = 58.55
! Library reaction: FFCM1(-) ! Flux pairs: C2H4(30), C2H3(29); O2(4), HO2(13); O2(4)+C2H4(30)=HO2(13)+C2H3(29) 7.100000e+13 0.000 60.010
244. H(8) + C2H5(32) ⇔ H2(10) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -67.62
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); H(8), H2(10); H(8)+C2H5(32)=H2(10)+C2H4(30) 1.810000e+12 0.000 0.000
245. O(9) + C2H5(32) ⇔ CH2O(20) + CH3(19) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -79.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH2O(20); O(9), CH3(19); O(9)+C2H5(32)=CH2O(20)+CH3(19) 4.420000e+13 0.000 0.000
246. O(9) + C2H5(32) ⇔ H(8) + CH3CHO(36) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.89e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.79
S298 (cal/mol*K) = -6.06
G298 (kcal/mol) = -73.99
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), CH3CHO(36); O(9), H(8); O(9)+C2H5(32)=H(8)+CH3CHO(36) 5.890000e+13 0.000 0.000
247. O(9) + C2H5(32) ⇔ OH(2) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -66.71
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O(9), OH(2); O(9)+C2H5(32)=OH(2)+C2H4(30) 2.940000e+13 0.000 0.000
248. O2(4) + C2H5(32) ⇔ HO2(13) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.8+4.9+4.9
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1975,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -13.14
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); O2(4), HO2(13); O2(4)+C2H5(32)=HO2(13)+C2H4(30) 1.355000e+07 1.090 -1.975
249. CH3(19) + C2H5(32) ⇔ CH4(3) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -66.69
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H4(30); CH3(19), CH4(3); CH3(19)+C2H5(32)=CH4(3)+C2H4(30) 9.000000e+11 0.000 0.000
250. CH2O(20) + C2H5(32) ⇔ HCO(17) + C2H6(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5860,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -11.86
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH2O(20), HCO(17); CH2O(20)+C2H5(32)=HCO(17)+C2H6(31) 5.500000e+03 2.810 5.860
251. CH3OH(26) + C2H5(32) ⇔ CH2OH(33) + C2H6(31) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7175,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -3.94
! Library reaction: FFCM1(-) ! Flux pairs: C2H5(32), C2H6(31); CH3OH(26), CH2OH(33); CH3OH(26)+C2H5(32)=CH2OH(33)+C2H6(31) 3.200000e+01 3.200 7.175
252. H(8) + C2H6(31) ⇔ H2(10) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -5.57
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); H(8), H2(10); H(8)+C2H6(31)=H2(10)+C2H5(32) 1.133000e+08 1.900 7.530
253. O(9) + C2H6(31) ⇔ OH(2) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.4+7.3+7.9
Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5803,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = -4.66
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O(9), OH(2); O(9)+C2H6(31)=OH(2)+C2H5(32) 1.763000e+05 2.800 5.803
254. OH(2) + C2H6(31) ⇔ H2O(5) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.8+7.2+7.5
Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(994,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -19.33
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); OH(2), H2O(5); OH(2)+C2H6(31)=H2O(5)+C2H5(32) 9.463000e+06 2.000 0.994
255. CH(7) + C2H6(31) ⇔ CH3(19) + C2H4(30) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-262,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -74.83
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H4(30); CH(7), CH3(19); CH(7)+C2H6(31)=CH3(19)+C2H4(30) 1.077000e+14 0.000 -0.262
256. CH2(S)(25) + C2H6(31) ⇔ CH3(19) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-660,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = -20.16
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); CH2(S)(25), CH3(19); CH2(S)(25)+C2H6(31)=CH3(19)+C2H5(32) 3.300000e+13 0.000 -0.660
257. CH3(19) + C2H6(31) ⇔ CH4(3) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.7+6.5
MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9420,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22260,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -4.64
! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: FFCM1(-) CH3(19)+C2H6(31)=CH4(3)+C2H5(32) 8.299000e+14 0.000 22.260 DUPLICATE
258. O2(4) + C2H6(31) ⇔ HO2(13) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-3.4+0.6+2.7
Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49160,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02
G298 (kcal/mol) = 48.90
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); O2(4), HO2(13); O2(4)+C2H6(31)=HO2(13)+C2H5(32) 7.290000e+05 2.500 49.160
259. HO2(13) + C2H6(31) ⇔ H2O2(14) + C2H5(32) FFCM1(-)
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.9+4.5+5.5
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16850,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 13.23
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 11.87
! Library reaction: FFCM1(-) ! Flux pairs: C2H6(31), C2H5(32); HO2(13), H2O2(14); HO2(13)+C2H6(31)=H2O2(14)+C2H5(32) 1.100000e+05 2.500 16.850
373. CH4(3) ⇔ H2(10) + CH2(S)(25) PDepNetwork #2
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.1-14.3-5.5-1.3
log10(k(10 bar)/[mole,m,s]) -40.1-13.3-4.6-0.3
Chebyshev(coeffs=[[-37.5836,1.96607,-0.0230798,-0.0123282],[39.0398,0.0198665,0.013424,0.00708642],[-0.0532055,0.00473231,0.00323884,0.00174812],[-0.103688,0.00159255,0.00108848,0.000586169],[-0.0605984,0.000324134,0.000225483,0.000125059],[-0.0291334,3.3871e-05,2.5213e-05,1.54793e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 120.35
S298 (cal/mol*K) = 31.96
G298 (kcal/mol) = 110.83
! PDep reaction: PDepNetwork #2 ! Flux pairs: CH4(3), H2(10); CH4(3), CH2(S)(25); CH4(3)(+M)=H2(10)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.758e+01 1.966e+00 -2.308e-02 -1.233e-02 / CHEB/ 3.904e+01 1.987e-02 1.342e-02 7.086e-03 / CHEB/ -5.321e-02 4.732e-03 3.239e-03 1.748e-03 / CHEB/ -1.037e-01 1.593e-03 1.088e-03 5.862e-04 / CHEB/ -6.060e-02 3.241e-04 2.255e-04 1.251e-04 / CHEB/ -2.913e-02 3.387e-05 2.521e-05 1.548e-05 /
9327. H(8) + CH3(19) ⇔ CH4(3) PDepNetwork #714
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.4+6.8+6.3
log10(k(10 bar)/[mole,m,s]) +8.2+7.9+7.4+7.0
Chebyshev(coeffs=[[13.3575,0.880082,-0.163909,-0.00114738],[-0.884122,0.580214,0.0166365,-0.016294],[-0.393956,0.140341,0.0392884,0.0012287],[-0.184652,0.0372302,0.01392,0.00268476],[-0.084954,0.00928338,0.00357508,0.0010516],[-0.0380393,0.00201906,0.000736919,0.000221885]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31
G298 (kcal/mol) = -96.24
! PDep reaction: PDepNetwork #714 ! Flux pairs: H(8), CH4(3); CH3(19), CH4(3); H(8)+CH3(19)(+M)=CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 / CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 / CHEB/ -3.940e-01 1.403e-01 3.929e-02 1.229e-03 / CHEB/ -1.847e-01 3.723e-02 1.392e-02 2.685e-03 / CHEB/ -8.495e-02 9.283e-03 3.575e-03 1.052e-03 / CHEB/ -3.804e-02 2.019e-03 7.369e-04 2.219e-04 /
1424. S(132) ⇔ 2-BTP(1) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.8+9.5+9.2
log10(k(10 bar)/[mole,m,s]) +10.5+10.7+10.5+10.3
Chebyshev(coeffs=[[9.25725,1.96099,-0.102289,-0.0301919],[0.172372,0.267004,0.00114803,0.0149595],[-0.397475,0.17866,-0.0213202,0.00455437],[-0.187366,0.113539,-0.0208793,0.000829966],[-0.0602175,0.0667145,-0.0147826,-0.00371739],[-0.0314676,0.0401448,-0.00446129,-0.00421704]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -72.96
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), 2-BTP(1); S(132)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.257e+00 1.961e+00 -1.023e-01 -3.019e-02 / CHEB/ 1.724e-01 2.670e-01 1.148e-03 1.496e-02 / CHEB/ -3.975e-01 1.787e-01 -2.132e-02 4.554e-03 / CHEB/ -1.874e-01 1.135e-01 -2.088e-02 8.300e-04 / CHEB/ -6.022e-02 6.671e-02 -1.478e-02 -3.717e-03 / CHEB/ -3.147e-02 4.014e-02 -4.461e-03 -4.217e-03 /
346. S(136) ⇔ 2-BTP(1) + 2-BTP(1) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -28.69
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -35.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), 2-BTP(1); S(136), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000
347. S(137) ⇔ 2-BTP(1) + 2-BTP(1) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -29.33
S298 (cal/mol*K) = 25.61
G298 (kcal/mol) = -36.96
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), 2-BTP(1); S(137), 2-BTP(1); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=2-BTP(1)+2-BTP(1) 5.000000e+12 0.000 0.000
418. S(137) ⇔ S(136) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -0.64
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -1.54
! Template reaction: 1,2_shiftC ! Flux pairs: S(137), S(136); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(137)=S(136) 1.330000e+08 1.360 37.600
536. O(9) + C2H4(30) ⇔ OH(2) + C2H3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K'), comment="""Matched reaction 336 C2H4-2 + O <=> HO-2 + C2H3-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_N-3O-u1] family: H_Abstraction""")
H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = 8.90
G298 (kcal/mol) = 4.98
! Template reaction: H_Abstraction ! Flux pairs: C2H4(30), C2H3(29); O(9), OH(2); ! Matched reaction 336 C2H4-2 + O <=> HO-2 + C2H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_N-3O-u1] ! family: H_Abstraction O(9)+C2H4(30)=OH(2)+C2H3(29) 1.512000e+07 1.910 27.820
550. H(8) + CH3CO(34) ⇔ H2(10) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.1+7.1+7.1
Arrhenius(A=(1.3434e+07,'m^3/(mol*s)'), n=0.000177943, Ea=(1.49635,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-3.735788089288397e-10, var=5.180580779861975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -61.25
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O ! Multiplied by reaction path degeneracy 3.0 H(8)+CH3CO(34)=H2(10)+CH2CO(28) 1.343403e+13 0.000 0.358
567. H2O2(14) + CH2(T)(18) ⇔ HO2(13) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+5.1+5.5
Arrhenius(A=(2.88e-05,'m^3/(mol*s)'), n=3.1, Ea=(6.56634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_N-1CO->C_N-3C-u1',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_N-1CO->C_N-3C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -22.62
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_N-1CO->C_N-3C-u1 ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+CH2(T)(18)=HO2(13)+CH3(19) 2.880000e+01 3.100 1.569
572. H2O2(14) + C2H(22) ⇔ HO2(13) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.2+6.4+5.9
Arrhenius(A=(3.19346e+20,'m^3/(mol*s)'), n=-4.43418, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_1O-u0_Ext-1O-R_N-5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_1O-u0_Ext-1O-R_N-5R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -44.54
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_1O-u0_Ext-1O-R_N-5R!H->C ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+C2H(22)=HO2(13)+C2H2(23) 3.193460e+26 -4.434 0.000
575. O2(4) + CH2CHO(35) ⇔ HO2(13) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+4.9+4.7+4.6
Arrhenius(A=(9.44146e+07,'m^3/(mol*s)'), n=-1.02487, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01713673903894337, var=4.234308930350632, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -11.72
S298 (cal/mol*K) = 3.97
G298 (kcal/mol) = -12.90
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+CH2CHO(35)=HO2(13)+CH2CO(28) 9.441460e+13 -1.025 0.000
579. H2O2(14) + HCCO(21) ⇔ HO2(13) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(7880.04,'m^3/(mol*s)'), n=0.754324, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.26538109240506497, var=1.9155783575128074, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -18.81
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -18.78
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0 ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+HCCO(21)=HO2(13)+CH2CO(28) 7.880040e+09 0.754 0.000
584. H2O2(14) + C2H3(29) ⇔ HO2(13) + C2H4(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 428 H2O2 + C2H3 <=> C2H4 + HO2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -21.51
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); H2O2(14), HO2(13); ! Matched reaction 428 H2O2 + C2H3 <=> C2H4 + HO2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_3BrIOS->O_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->C] ! family: H_Abstraction H2O2(14)+C2H3(29)=HO2(13)+C2H4(30) 2.000000e+00 3.520 -7.480
586. HO2(13) + C2H5(32) ⇔ H2O2(14) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.63e+07,'m^3/(mol*s)'), n=9.98868e-09, Ea=(0.93113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -50.18
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+C2H5(32)=H2O2(14)+C2H4(30) 3.630000e+13 0.000 0.223
589. HO2(13) + CH2CHO(35) ⇔ H2O2(14) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(175342,'m^3/(mol*s)'), n=-0.027872, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.018892675199703706, var=0.24976002132204894, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O""")
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -49.94
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O HO2(13)+CH2CHO(35)=H2O2(14)+CH2CO(28) 1.753420e+11 -0.028 0.000
594. HO2(13) + CH2CHO(35) ⇔ O2(4) + CH3CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.2+5.6+5.8
Arrhenius(A=(3.9133,'m^3/(mol*s)'), n=1.59332, Ea=(2.55906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5145460641795183, var=0.2976889573354632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N-Sp-5ClO-4C_Ext-1O-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N-Sp-5ClO-4C_Ext-1O-R""")
H298 (kcal/mol) = -45.71
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -44.37
! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N- ! Sp-5ClO-4C_Ext-1O-R HO2(13)+CH2CHO(35)=O2(4)+CH3CHO(36) 3.913300e+06 1.593 0.612
607. HO2(13) + CH3CHO(36) ⇔ H2O2(14) + CH2CHO(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.0+3.7+4.5
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 235 C2H4O-2 + HO2-2 <=> C2H3O-2 + H2O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R] family: H_Abstraction""")
H298 (kcal/mol) = 7.35
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 7.33
! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); HO2(13), H2O2(14); ! Matched reaction 235 C2H4O-2 + HO2-2 <=> C2H3O-2 + H2O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R] ! family: H_Abstraction HO2(13)+CH3CHO(36)=H2O2(14)+CH2CHO(35) 1.100000e+13 0.000 23.248
622. HO2(13) + HCO(17) ⇔ H2O2(14) + CO(15) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.12e+07,'m^3/(mol*s)'), n=-6.78941e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_4BrCClHINOPSSi->O_5ClO->O',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_4BrCClHINOPSSi->O_5ClO->O""")
H298 (kcal/mol) = -71.83
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -70.31
! Template reaction: CO_Disproportionation ! Flux pairs: HO2(13), H2O2(14); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_4BrCClHINOPSSi->O_5ClO->O HO2(13)+HCO(17)=H2O2(14)+CO(15) 5.120000e+13 -0.000 0.000
625. HO2(13) + CH2OH(33) ⇔ H2O2(14) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -56.02
! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); CH2OH(33), CH2O(20); ! Matched reaction 67 HO2-2 + CH3O <=> H2O2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_2R!H->C] ! family: Disproportionation HO2(13)+CH2OH(33)=H2O2(14)+CH2O(20) 1.210000e+13 0.000 0.000
626. HO2(13) + CH3O(27) ⇔ H2O2(14) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.39523e-09, Ea=(1.38255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_N-2R!H->C_1R!H->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_N-2R!H->C_1R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.52
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -65.81
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H_N-5R!H->Br_N-2R!H->C_1R!H->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+CH3O(27)=H2O2(14)+CH2O(20) 2.409999e+13 0.000 0.330
627. HO2(13) + C2H3(29) ⇔ H2O2(14) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.5+7.7
Arrhenius(A=(24.9528,'m^3/(mol*s)'), n=1.90962, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.15519987327625473, var=0.6672850079191734, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.76
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -49.81
! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O ! Multiplied by reaction path degeneracy 2.0 HO2(13)+C2H3(29)=H2O2(14)+C2H2(23) 2.495280e+07 1.910 0.000
629. HO2(13) + CH3CO(34) ⇔ H2O2(14) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(519615,'m^3/(mol*s)'), n=1.42964e-09, Ea=(0.374457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.01962490600378369, var=0.9058817125637972, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -44.56
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -43.81
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C ! Multiplied by reaction path degeneracy 3.0 HO2(13)+CH3CO(34)=H2O2(14)+CH2CO(28) 5.196150e+11 0.000 0.089
640. HCO(17) + CH2(T)(18) ⇔ CO(15) + CH3(19) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=1.83841e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_4BrCClHN->C',), comment="""Estimated from node Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_4BrCClHN->C""")
H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -92.93
! Template reaction: CO_Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_4BrCClHN->C HCO(17)+CH2(T)(18)=CO(15)+CH3(19) 4.000000e+13 0.000 0.000
642. HCO(17) + HCO(17) ⇔ CO(15) + CH2O(20) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CH2O(20); HCO(17), CO(15); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_N-Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+HCO(17)=CO(15)+CH2O(20) 1.800000e+13 0.000 0.000
648. HCO(17) + C2H(22) ⇔ CO(15) + C2H2(23) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.92257e+07,'m^3/(mol*s)'), n=-0.00236169, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0031797954615440265, var=1.0712626414179376, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C""")
H298 (kcal/mol) = -117.65
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -114.86
! Template reaction: CO_Disproportionation ! Flux pairs: C2H(22), C2H2(23); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C HCO(17)+C2H(22)=CO(15)+C2H2(23) 7.922570e+13 -0.002 0.000
652. HCO(17) + CH3O(27) ⇔ CO(15) + CH3OH(26) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_N-4BrCClHINOPSSi->C] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.48
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -88.02
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); HCO(17), CO(15); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_N-4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+CH3O(27)=CO(15)+CH3OH(26) 9.030000e+13 0.000 0.000
653. HCO(17) + CH2OH(33) ⇔ CO(15) + CH3OH(26) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_Sp-5ClO-4C] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -78.24
! Template reaction: CO_Disproportionation ! Flux pairs: CH2OH(33), CH3OH(26); HCO(17), CO(15); ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi- ! R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_N-5BrClO->Br_N-4BrCClHINOPSSi->O_4CN->C_Sp-5ClO-4C] ! family: CO_Disproportionation HCO(17)+CH2OH(33)=CO(15)+CH3OH(26) 1.000000e+13 0.000 0.000
658. HCO(17) + HCCO(21) ⇔ CO(15) + CH2CO(28) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(2.01503,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -90.64
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -89.10
! Template reaction: CO_Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+HCCO(21)=CO(15)+CH2CO(28) 2.000000e+12 -0.000 0.482
666. HCO(17) + C2H3(29) ⇔ CO(15) + C2H4(30) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_N-Sp-5C-4BrCClHINOPSSi] family: CO_Disproportionation""")
H298 (kcal/mol) = -94.76
S298 (cal/mol*K) = -9.83
G298 (kcal/mol) = -91.83
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3(29), C2H4(30); HCO(17), CO(15); ! Matched reaction 6 HCO + C2H3 <=> CO + C2H4 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_N-Sp-5C-4BrCClHINOPSSi] ! family: CO_Disproportionation HCO(17)+C2H3(29)=CO(15)+C2H4(30) 9.033000e+13 0.000 0.000
669. HCO(17) + C2H5(32) ⇔ CO(15) + C2H6(31) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] family: CO_Disproportionation""")
H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -82.18
! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(32), C2H6(31); HCO(17), CO(15); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Sp-5C-4BrCClHINOPSSi_4BrCClHINOPSSi->C] ! family: CO_Disproportionation HCO(17)+C2H5(32)=CO(15)+C2H6(31) 4.300000e+13 0.000 0.000
690. HCO(17) + CH2CHO(35) ⇔ CO(15) + CH3CHO(36) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(5.24441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -79.19
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -77.65
! Template reaction: CO_Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+CH2CHO(35)=CO(15)+CH3CHO(36) 2.000000e+12 -0.000 1.253
691. HCO(17) + CH3CO(34) ⇔ CO(15) + CH3CHO(36) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.0+8.0+8.0
Arrhenius(A=(1.2e+08,'m^3/(mol*s)'), n=-1.49446e-08, Ea=(1.75667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Ext-4BrCClHINOPSSi-R',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Ext-4BrCClHINOPSSi-R""")
H298 (kcal/mol) = -73.68
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -71.52
! Template reaction: CO_Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_5R!H->C_Ext-4BrCClHINOPSSi-R HCO(17)+CH3CO(34)=CO(15)+CH3CHO(36) 1.200000e+14 -0.000 0.420
879. CH2(T)(18) + CH2OH(33) ⇔ CH2O(20) + CH3(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1] family: Disproportionation""")
H298 (kcal/mol) = -80.53
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -78.64
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); CH2OH(33), CH2O(20); ! Matched reaction 55 CH2 + CH3O <=> CH3 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_N-1CO->C_N-4C-u1] ! family: Disproportionation CH2(T)(18)+CH2OH(33)=CH2O(20)+CH3(19) 1.210000e+12 0.000 0.000
880. CH2(T)(18) + CH3O(27) ⇔ CH2O(20) + CH3(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.7+6.9
Arrhenius(A=(60.5025,'m^3/(mol*s)'), n=1.53791, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06993186214913955, var=1.1973337792402379, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->C_N-2R!H->C',), comment="""Estimated from node Root_4R->C_N-2R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CH3O(27)=CH2O(20)+CH3(19) 6.050250e+07 1.538 0.000
883. CH2(T)(18) + C2H3(29) ⇔ CH3(19) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+07,'m^3/(mol*s)'), n=-2.23133e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -74.84
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -72.43
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); C2H3(29), C2H2(23); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+C2H3(29)=CH3(19)+C2H2(23) 6.020000e+13 -0.000 0.000
886. CH2(T)(18) + CH3CO(34) ⇔ CH3(19) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+7.9
Arrhenius(A=(9.03e+07,'m^3/(mol*s)'), n=-2.23133e-08, Ea=(1.29928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.65
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -66.43
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CH3CO(34)=CH3(19)+CH2CO(28) 9.030000e+13 -0.000 0.311
887. CH2(T)(18) + CH2CHO(35) ⇔ CH3(19) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(20.1675,'m^3/(mol*s)'), n=1.53791, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06993186214913955, var=1.1973337792402379, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->C_N-2R!H->C',), comment="""Estimated from node Root_4R->C_N-2R!H->C""")
H298 (kcal/mol) = -73.16
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = -72.55
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C CH2(T)(18)+CH2CHO(35)=CH3(19)+CH2CO(28) 2.016750e+07 1.538 0.000
888. CH4(3) + HCCO(21) ⇔ CH3(19) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+5.3+6.2
Arrhenius(A=(1.37034e-19,'m^3/(mol*s)'), n=7.59623, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.46427722449786935, var=19.200102252419967, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = -2.27
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+HCCO(21)=CH3(19)+CH2CO(28) 1.370340e-13 7.596 0.000
892. CH2(T)(18) + C2H5(32) ⇔ CH3(19) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -72.79
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); C2H5(32), C2H4(30); ! Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1] ! family: Disproportionation CH2(T)(18)+C2H5(32)=CH3(19)+C2H4(30) 9.030000e+13 0.000 0.000
896. CH3(19) + CH3CHO(36) ⇔ CH4(3) + CH2CHO(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.0+5.0+5.6
Arrhenius(A=(2e-06,'m^3/(mol*s)'), n=3.57, Ea=(19.399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_5BrCClFINOPSi->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_5BrCClFINOPSi->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -10.11
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -9.18
! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_5BrCClFINOPSi->O ! Multiplied by reaction path degeneracy 3.0 CH3(19)+CH3CHO(36)=CH4(3)+CH2CHO(35) 2.000001e+00 3.570 4.636
906. HO2(13) + CH2(T)(18) ⇔ O2(4) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.8+6.0
Arrhenius(A=(157.027,'m^3/(mol*s)'), n=1.14659, Ea=(1.03312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4682247654818995, var=7.859623297062146, Tref=1000.0, N=131, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl""")
H298 (kcal/mol) = -61.44
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -59.65
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl HO2(13)+CH2(T)(18)=O2(4)+CH3(19) 1.570270e+08 1.147 0.247
912. HCO(17) + CH2OH(33) ⇔ CH2O(20) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C] family: Disproportionation""")
H298 (kcal/mol) = -58.23
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -56.03
! Template reaction: Disproportionation ! Flux pairs: HCO(17), CH2O(20); CH2OH(33), CH2O(20); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C] ! family: Disproportionation HCO(17)+CH2OH(33)=CH2O(20)+CH2O(20) 1.810000e+14 0.000 0.000
913. HCO(17) + CH3O(27) ⇔ CH2O(20) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(1.49082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -65.81
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3O(27)=CH2O(20)+CH2O(20) 7.230000e+13 0.000 0.356
916. HCO(17) + C2H3(29) ⇔ CH2O(20) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.7+6.7+6.7
Arrhenius(A=(5.78e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(1.64116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -49.82
! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H2(23); C2H3(29), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+C2H3(29)=CH2O(20)+C2H2(23) 5.780000e+12 0.000 0.392
917. CH2OH(33) + C2H(22) ⇔ CH2O(20) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_N-Sp-5C=4CNS] family: Disproportionation""")
H298 (kcal/mol) = -103.25
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -100.56
! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CH2OH(33), CH2O(20); ! Matched reaction 0 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_N-Sp-5C=4CNS] ! family: Disproportionation CH2OH(33)+C2H(22)=CH2O(20)+C2H2(23) 3.610000e+13 0.000 0.000
918. CH3O(27) + C2H(22) ⇔ CH2O(20) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -112.34
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -110.35
! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H(22)=CH2O(20)+C2H2(23) 7.230000e+13 0.000 0.000
919. CH2OH(33) + CH3O(27) ⇔ CH2O(20) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H] family: Disproportionation""")
H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -73.73
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H] ! family: Disproportionation CH2OH(33)+CH3O(27)=CH2O(20)+CH3OH(26) 2.410000e+13 0.000 0.000 DUPLICATE
920. CH2OH(33) + CH2OH(33) ⇔ CH2O(20) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C_2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -66.00
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -63.94
! Template reaction: Disproportionation ! Flux pairs: CH2OH(33), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_N-5BrCClOS->C_2R!H->C] ! family: Disproportionation CH2OH(33)+CH2OH(33)=CH2O(20)+CH3OH(26) 4.820000e+12 0.000 0.000
921. CH3O(27) + CH3O(27) ⇔ CH2O(20) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(45.9912,'m^3/(mol*s)'), n=1.9099, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3139209118617231, var=0.6800651165443758, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -83.52
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3O(27)=CH2O(20)+CH3OH(26) 4.599120e+07 1.910 0.000
922. CH2OH(33) + CH3O(27) ⇔ CH2O(20) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O] family: Disproportionation""")
H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -73.73
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); CH2OH(33), CH2O(20); ! Matched reaction 66 CH3O-2 + CH3O-3 <=> CH4O + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O] ! family: Disproportionation CH2OH(33)+CH3O(27)=CH2O(20)+CH3OH(26) 2.410000e+13 0.000 0.000 DUPLICATE
925. CH2O(20) + CH3O(27) ⇔ HCO(17) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 362 CH2O + CH3O-3 <=> CH4O-3 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_N-3BrO->Br_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->N_N-5BrCClO->Br_N-5CClO->Cl_5CO->C] family: H_Abstraction""")
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -17.71
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH3O(27), CH3OH(26); ! Matched reaction 362 CH2O + CH3O-3 <=> CH4O-3 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_N-3BrO->Br_3O-u1_Ext-3O-R_5R!H-u0_N-5R!H->N_N-5BrCClO->Br_N-5CClO->Cl_5CO->C] ! family: H_Abstraction CH2O(20)+CH3O(27)=HCO(17)+CH3OH(26) 1.020000e+11 0.000 2.980
938. HCO(17) + CH3CO(34) ⇔ CH2O(20) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.97483,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.35
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -43.82
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+CH3CO(34)=CH2O(20)+CH2CO(28) 9.999990e+11 0.000 0.711
939. HCO(17) + CH2CHO(35) ⇔ CH2O(20) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -50.86
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -49.94
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCO(17)+CH2CHO(35)=CH2O(20)+CH2CO(28) 9.661000e+09 0.617 0.000
940. CH2OH(33) + HCCO(21) ⇔ CH2O(20) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=1.93473e-08, Ea=(0.832027,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS""")
H298 (kcal/mol) = -76.25
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -74.80
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+HCCO(21)=CH2O(20)+CH2CO(28) 3.010000e+13 0.000 0.199
941. CH3O(27) + HCCO(21) ⇔ CH2O(20) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -84.59
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+HCCO(21)=CH2O(20)+CH2CO(28) 7.230000e+13 0.000 0.000
947. HCO(17) + C2H5(32) ⇔ CH2O(20) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(1.72016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -50.18
! Template reaction: Disproportionation ! Flux pairs: HCO(17), C2H4(30); C2H5(32), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+C2H5(32)=CH2O(20)+C2H4(30) 8.670000e+12 0.000 0.411
948. CH2OH(33) + C2H3(29) ⇔ CH2O(20) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS] family: Disproportionation""")
H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -77.53
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CH2OH(33), CH2O(20); ! Matched reaction 63 CH3O + C2H3-2 <=> C2H4-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS] ! family: Disproportionation CH2OH(33)+C2H3(29)=CH2O(20)+C2H4(30) 3.010000e+13 0.000 0.000
949. CH3O(27) + C2H3(29) ⇔ CH2O(20) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -89.45
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -87.32
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H3(29)=CH2O(20)+C2H4(30) 7.230000e+13 0.000 0.000
950. CH2OH(33) + C2H5(32) ⇔ CH2O(20) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C] family: Disproportionation""")
H298 (kcal/mol) = -70.68
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -67.89
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH2OH(33), CH2O(20); ! Matched reaction 58 CH3O + C2H5-2 <=> C2H6 + CH2O in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C] ! family: Disproportionation CH2OH(33)+C2H5(32)=CH2O(20)+C2H6(31) 2.410000e+12 0.000 0.000
951. CH3O(27) + C2H5(32) ⇔ CH2O(20) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -77.67
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH2O(20)+C2H6(31) 7.230000e+13 0.000 0.000
965. CH2O(20) + CH2CHO(35) ⇔ HCO(17) + CH3CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+5.9+6.7
Arrhenius(A=(1.09736e-07,'m^3/(mol*s)'), n=4.32415, Ea=(24.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11104457797421807, var=1.4926083262379064, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_Ext-1C-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_Ext-1C-R_N-6R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -6.57
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -7.33
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_Ext-1C-R_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+CH2CHO(35)=HCO(17)+CH3CHO(36) 1.097358e-01 4.324 5.867
981. CH2OH(33) + CH2CHO(35) ⇔ CH2O(20) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-4.12254e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R""")
H298 (kcal/mol) = -64.80
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -63.35
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+CH2CHO(35)=CH2O(20)+CH3CHO(36) 1.810000e+13 -0.000 0.000
982. CH2OH(33) + CH3CO(34) ⇔ CH2O(20) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.1
Arrhenius(A=(2.89163e+07,'m^3/(mol*s)'), n=-0.373329, Ea=(3.05403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.670511072781141e-11, var=0.06912283089195403, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_Ext-4CNS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_Ext-4CNS-R""")
H298 (kcal/mol) = -59.29
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -57.23
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_Ext-4CNS-R CH2OH(33)+CH3CO(34)=CH2O(20)+CH3CHO(36) 2.891630e+13 -0.373 0.730
983. CH3O(27) + CH2CHO(35) ⇔ CH2O(20) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -73.88
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -73.14
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH2CHO(35)=CH2O(20)+CH3CHO(36) 7.230000e+13 0.000 0.000
984. CH3O(27) + CH3CO(34) ⇔ CH2O(20) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(1.2573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -67.01
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3CO(34)=CH2O(20)+CH3CHO(36) 7.230000e+13 0.000 0.301
1012. C2H(22) + C2H3(29) ⇔ C2H2(23) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.22e+06,'m^3/(mol*s)'), n=-1.0817e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -94.36
! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS ! Multiplied by reaction path degeneracy 2.0 C2H(22)+C2H3(29)=C2H2(23)+C2H2(23) 7.220000e+12 -0.000 0.000
1013. CH3O(27) + C2H3(29) ⇔ CH3OH(26) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.5+7.7
Arrhenius(A=(24.9528,'m^3/(mol*s)'), n=1.90962, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.15519987327625473, var=0.6672850079191734, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.40
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -67.52
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+C2H3(29)=CH3OH(26)+C2H2(23) 2.495280e+07 1.910 0.000
1014. CH2OH(33) + C2H3(29) ⇔ CH3OH(26) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.78e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -57.74
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H2(23); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+C2H3(29)=CH3OH(26)+C2H2(23) 5.780000e+12 0.000 0.000
1019. C2H(22) + CH3CO(34) ⇔ C2H2(23) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -90.38
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -88.35
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H(22)+CH3CO(34)=C2H2(23)+CH2CO(28) 9.999990e+11 0.000 0.000
1020. C2H(22) + CH2CHO(35) ⇔ C2H2(23) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -95.89
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -94.48
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O C2H(22)+CH2CHO(35)=C2H2(23)+CH2CO(28) 9.661000e+09 0.617 0.000
1021. HCCO(21) + C2H3(29) ⇔ C2H2(23) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+07,'m^3/(mol*s)'), n=-0.304179, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14508322974677523, var=0.22718626908316414, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -68.59
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+C2H3(29)=C2H2(23)+CH2CO(28) 2.768720e+13 -0.304 0.000
1024. C2H(22) + C2H5(32) ⇔ C2H2(23) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS] family: Disproportionation""")
H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -94.72
! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H4(30); C2H5(32), C2H2(23); ! Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS] ! family: Disproportionation C2H(22)+C2H5(32)=C2H2(23)+C2H4(30) 1.083000e+13 0.000 0.000
1025. C2H3(29) + C2H3(29) ⇔ C2H2(23) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+07,'m^3/(mol*s)'), n=-0.304179, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14508322974677523, var=0.22718626908316414, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -74.68
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -71.33
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C2H3(29)=C2H2(23)+C2H4(30) 2.768720e+13 -0.304 0.000
1026. C2H3(29) + C2H5(32) ⇔ C2H2(23) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+07,'m^3/(mol*s)'), n=-0.225015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312295035868316, var=0.1304867938215465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -64.99
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.68
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C2H5(32)=C2H2(23)+C2H6(31) 1.714596e+13 -0.225 0.000
1029. C2H(22) + C2H6(31) ⇔ C2H2(23) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 317 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_Sp-5R!H#1C] family: H_Abstraction""")
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -32.68
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); C2H6(31), C2H5(32); ! Matched reaction 317 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_Sp-5R!H#1C] ! family: H_Abstraction C2H(22)+C2H6(31)=C2H2(23)+C2H5(32) 3.612000e+12 0.000 0.000
1035. C2H3(29) + CH2CHO(35) ⇔ C2H2(23) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+07,'m^3/(mol*s)'), n=-0.225015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312295035868316, var=0.1304867938215465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -59.11
S298 (cal/mol*K) = -6.60
G298 (kcal/mol) = -57.14
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+CH2CHO(35)=C2H2(23)+CH3CHO(36) 1.714596e+13 -0.225 0.000
1036. C2H3(29) + CH3CO(34) ⇔ C2H2(23) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.7+6.7+6.7
Arrhenius(A=(5.78e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(1.36304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.60
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -51.02
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+CH3CO(34)=C2H2(23)+CH3CHO(36) 5.780000e+12 0.000 0.326
1045. O(9) + C2H3(29) ⇔ OH(2) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.5
Arrhenius(A=(11045,'m^3/(mol*s)'), n=1.06688, Ea=(2.17956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -66.34
! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); C2H3(29), C2H2(23); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C ! Multiplied by reaction path degeneracy 2.0 O(9)+C2H3(29)=OH(2)+C2H2(23) 1.104502e+10 1.067 0.521
1047. O2(4) + C2H2(23) ⇔ HO2(13) + C2H(22) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-10.9-4.8-1.8
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(350.634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 345 C2H2-2 + O2 <=> HO2-3 + C2H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_Sp-4R!H#1R_N-4R!H->N_3BrClHINOS->O_Ext-3O-R_N-5R!H->C] family: H_Abstraction Ea raised from 311.8 to 350.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.17
S298 (cal/mol*K) = 8.69
G298 (kcal/mol) = 81.58
! Template reaction: H_Abstraction ! Flux pairs: C2H2(23), C2H(22); O2(4), HO2(13); ! Matched reaction 345 C2H2-2 + O2 <=> HO2-3 + C2H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_Sp-4R!H#1R_N-4R!H->N_3BrClHINOS->O_Ext-3O-R_N-5R!H->C] ! family: H_Abstraction ! Ea raised from 311.8 to 350.6 kJ/mol to match endothermicity of reaction. O2(4)+C2H2(23)=HO2(13)+C2H(22) 2.420000e+13 0.000 83.804
1054. CH3O(27) + CH3CO(34) ⇔ CH3OH(26) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.2+6.0
Arrhenius(A=(3.73539e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(5.7665,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.21
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -61.52
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+CH3CO(34)=CH3OH(26)+CH2CO(28) 3.735390e+17 -1.636 1.378
1055. CH3O(27) + CH2CHO(35) ⇔ CH3OH(26) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(10877.4,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S""")
H298 (kcal/mol) = -67.72
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -67.65
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CH3O(27)+CH2CHO(35)=CH3OH(26)+CH2CO(28) 1.087740e+10 0.590 0.000
1057. CH2OH(33) + CH3CO(34) ⇔ CH3OH(26) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.725034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.13
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -51.74
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+CH3CO(34)=CH3OH(26)+CH2CO(28) 9.999990e+11 0.000 0.173
1058. CH2OH(33) + CH2CHO(35) ⇔ CH3OH(26) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -58.64
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -57.86
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2OH(33)+CH2CHO(35)=CH3OH(26)+CH2CO(28) 9.661000e+09 0.617 0.000
1061. CH3O(27) + C2H5(32) ⇔ CH3OH(26) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(45.9912,'m^3/(mol*s)'), n=1.9099, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3139209118617231, var=0.6800651165443758, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -69.12
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -67.89
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_4R->O_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H5(32)=CH3OH(26)+C2H4(30) 4.599120e+07 1.910 0.000
1062. CH2OH(33) + C2H5(32) ⇔ CH3OH(26) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C] family: Disproportionation""")
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -58.10
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H4(30); CH2OH(33), CH3OH(26); ! Matched reaction 8 CH3O-2 + C2H5 <=> CH4O + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C] ! family: Disproportionation CH2OH(33)+C2H5(32)=CH3OH(26)+C2H4(30) 8.670000e+12 0.000 0.000
1063. CH3OH(26) + C2H5(32) ⇔ CH3O(27) + C2H6(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 383 CH4O-2 + C2H5-2 <=> C2H6-2 + CH3O-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-1O-R_5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 5.84
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH3O(27); C2H5(32), C2H6(31); ! Matched reaction 383 CH4O-2 + C2H5-2 <=> C2H6-2 + CH3O-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-1O-R_5R!H->C] ! family: H_Abstraction CH3OH(26)+C2H5(32)=CH3O(27)+C2H6(31) 1.440000e+01 3.100 8.940
1076. HO2(13) + CH3O(27) ⇔ O2(4) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 195 CH3O-3 + HO2-4 <=> CH4O-3 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_N-3BrHNO->Br_N-1NO->N_3HNO->O_3O-u1_Ext-3O-R_N-5R!H-u0] family: H_Abstraction""")
H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -54.74
! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); HO2(13), O2(4); ! Matched reaction 195 CH3O-3 + HO2-4 <=> CH4O-3 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_N-3BrHNO->Br_N-1NO->N_3HNO->O_3O-u1_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH3O(27)=O2(4)+CH3OH(26) 1.400000e+11 0.000 0.000
1099. HCCO(21) + CH3CO(34) ⇔ CH2CO(28) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -62.59
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+CH3CO(34)=CH2CO(28)+CH2CO(28) 9.999990e+11 0.000 0.000
1100. HCCO(21) + CH2CHO(35) ⇔ CH2CO(28) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -68.88
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = -68.72
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCCO(21)+CH2CHO(35)=CH2CO(28)+CH2CO(28) 9.661000e+09 0.617 0.000
1109. HCCO(21) + C2H5(32) ⇔ CH2CO(28) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -70.29
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -68.96
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), C2H4(30); C2H5(32), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+C2H5(32)=CH2CO(28)+C2H4(30) 4.560000e+14 -0.700 0.000
1111. C2H3(29) + CH3CO(34) ⇔ CH2CO(28) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -65.32
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+CH3CO(34)=CH2CO(28)+C2H4(30) 9.999990e+11 0.000 0.000
1112. C2H3(29) + CH2CHO(35) ⇔ CH2CO(28) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -72.99
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = -71.45
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O C2H3(29)+CH2CHO(35)=CH2CO(28)+C2H4(30) 9.661000e+09 0.617 0.000
1115. CH3CO(34) + C2H5(32) ⇔ CH2CO(28) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -55.68
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C2H5(32)=CH2CO(28)+C2H6(31) 9.999990e+11 0.000 0.000
1116. CH2CHO(35) + C2H5(32) ⇔ CH2CO(28) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -63.31
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -61.80
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+C2H5(32)=CH2CO(28)+C2H6(31) 9.661000e+09 0.617 0.000
1123. HCCO(21) + C2H6(31) ⇔ CH2CO(28) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.1+5.9
Arrhenius(A=(1.67606e-09,'m^3/(mol*s)'), n=4.59267, Ea=(20.3459,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5234210956063029, var=3.322447063268664, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -6.91
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 HCCO(21)+C2H6(31)=CH2CO(28)+C2H5(32) 1.676058e-03 4.593 4.863
1140. CH2CHO(35) + CH3CO(34) ⇔ CH2CO(28) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.968483,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -51.14
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.999990e+11 0.000 0.231 DUPLICATE
1141. CH3CO(34) + CH3CO(34) ⇔ CH2CO(28) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+5.9+5.9
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.57038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -46.41
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -45.02
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.999990e+11 0.000 0.614
1142. CH2CHO(35) + CH2CHO(35) ⇔ CH2CO(28) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.3
Arrhenius(A=(19322,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -57.43
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -57.27
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+CH2CHO(35)=CH2CO(28)+CH3CHO(36) 1.932200e+10 0.617 0.000
1143. CH2CHO(35) + CH3CO(34) ⇔ CH2CO(28) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -51.14
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+CH3CO(34)=CH2CO(28)+CH3CHO(36) 9.661000e+09 0.617 0.000 DUPLICATE
1172. O(9) + CH2CHO(35) ⇔ OH(2) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=2.28759e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R""")
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = 3.71
G298 (kcal/mol) = -66.47
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R O(9)+CH2CHO(35)=OH(2)+CH2CO(28) 3.000000e+13 0.000 0.000
1176. CH3(19) + CH2CHO(35) ⇔ CH4(3) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.1+6.3
Arrhenius(A=(20.1675,'m^3/(mol*s)'), n=1.53791, Ea=(1.35326,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06993186214913955, var=1.1973337792402379, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->C_N-2R!H->C',), comment="""Estimated from node Root_4R->C_N-2R!H->C""")
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -66.44
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH3(19), CH4(3); ! Estimated from node Root_4R->C_N-2R!H->C CH3(19)+CH2CHO(35)=CH4(3)+CH2CO(28) 2.016750e+07 1.538 0.323
1177. HO2(13) + HCCO(21) ⇔ O2(4) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.3+5.9+5.6
Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")
H298 (kcal/mol) = -57.16
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -55.81
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+HCCO(21)=O2(4)+CH2CO(28) 8.530620e+19 -2.536 0.000
1205. C2H3(29) + C2H5(32) ⇔ C2H4(30) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS] family: Disproportionation""")
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -71.69
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); C2H5(32), C2H4(30); ! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS] ! family: Disproportionation C2H3(29)+C2H5(32)=C2H4(30)+C2H4(30) 4.560000e+14 -0.700 0.000
1206. C2H5(32) + C2H5(32) ⇔ C2H4(30) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] family: Disproportionation""")
H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -62.05
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); C2H5(32), C2H4(30); ! Matched reaction 6 C2H5-2 + C2H5 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C] ! family: Disproportionation C2H5(32)+C2H5(32)=C2H4(30)+C2H6(31) 6.900000e+13 -0.350 0.000
1209. C2H3(29) + C2H6(31) ⇔ C2H4(30) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+5.0+5.7
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 765 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -9.65
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); C2H6(31), C2H5(32); ! Matched reaction 765 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N- ! Sp-5R!H#1C_Sp-5R!H=1C_5R!H->C] ! family: H_Abstraction C2H3(29)+C2H6(31)=C2H4(30)+C2H5(32) 1.080000e-03 4.550 3.500
1216. C2H3(29) + CH3CHO(36) ⇔ CH2CHO(35) + C2H4(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+4.0+5.2+5.8
Arrhenius(A=(0.408783,'m^3/(mol*s)'), n=2.22668, Ea=(43.7913,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3380085686522256, var=8.152745037984669, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -15.57
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -14.18
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+CH3CHO(36)=CH2CHO(35)+C2H4(30) 4.087830e+05 2.227 10.466
1226. CH2CHO(35) + C2H5(32) ⇔ C2H4(30) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(1.14226e+08,'m^3/(mol*s)'), n=-0.413265, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -58.83
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -57.51
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+C2H5(32)=C2H4(30)+CH3CHO(36) 1.142259e+14 -0.413 0.000
1227. CH3CO(34) + C2H5(32) ⇔ C2H4(30) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(1.43458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.32
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -51.39
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C2H5(32)=C2H4(30)+CH3CHO(36) 8.670000e+12 0.000 0.343
1239. OH(2) + C2H5(32) ⇔ H2O(5) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] family: Disproportionation""")
H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -81.37
! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); C2H5(32), C2H4(30); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_4BrO->O] ! family: Disproportionation OH(2)+C2H5(32)=H2O(5)+C2H4(30) 7.230000e+13 0.000 0.000
1242. CH3CHO(36) + C2H5(32) ⇔ CH2CHO(35) + C2H6(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+2.8+4.3+5.3
Arrhenius(A=(4.57857e-23,'m^3/(mol*s)'), n=8.38725, Ea=(0.0944508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.34688540907146725, var=0.890030633528238, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_N-Sp-6R!H#5CCCClClClFFFOOOSSS',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_N-Sp-6R!H#5CCCClClClFFFOOOSSS Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -4.54
! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_N-5R!H->Br_Ext-5CClFOS-R_N-Sp-6R!H#5CCCClClClFFFOOOSSS ! Multiplied by reaction path degeneracy 3.0 CH3CHO(36)+C2H5(32)=CH2CHO(35)+C2H6(31) 4.578570e-17 8.387 0.023
1253. CH3CO(34) + C2H6(31) ⇔ CH3CHO(36) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-2.5+1.0+2.8
Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 320 C2H3O-3 + C2H6 <=> C2H4O-3 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_Sp-5R!H=1C_N-5R!H->C_Ext-1C-R_5OS->O] family: H_Abstraction""")
H298 (kcal/mol) = 11.39
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = 10.66
! Template reaction: H_Abstraction ! Flux pairs: CH3CO(34), CH3CHO(36); C2H6(31), C2H5(32); ! Matched reaction 320 C2H3O-3 + C2H6 <=> C2H4O-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N- ! Sp-5R!H#1C_Sp-5R!H=1C_N-5R!H->C_Ext-1C-R_5OS->O] ! family: H_Abstraction CH3CO(34)+C2H6(31)=CH3CHO(36)+C2H5(32) 1.812000e+04 2.750 41.233
1306. OH(2) + CH3CHO(36) ⇔ H2O(5) + CH2CHO(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.8+7.2+7.3
Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5313,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 233 C2H4O-2 + HO <=> C2H3O-2 + H2O in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N-Sp-5ClO-4C] family: H_Abstraction""")
H298 (kcal/mol) = -23.89
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -23.86
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH3CHO(36), CH2CHO(35); ! Matched reaction 233 C2H4O-2 + HO <=> C2H3O-2 + H2O in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5C ! lFO->F_N-Sp-5ClO-4C] ! family: H_Abstraction OH(2)+CH3CHO(36)=H2O(5)+CH2CHO(35) 8.500000e+13 0.000 5.313
1358. HO2(13) ⇔ O(9) + OH(2) PDepNetwork #5
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.4-4.1+0.6+2.9
log10(k(10 bar)/[mole,m,s]) -17.4-3.1+1.6+3.9
Chebyshev(coeffs=[[-16.5265,1.99946,-0.000378262,-0.000209928],[20.9099,0.000210709,0.00014661,8.13518e-05],[-0.0637354,6.20603e-05,4.31853e-05,2.39667e-05],[-0.0469456,9.24468e-06,6.43538e-06,3.57364e-06],[-0.0186421,-5.44079e-06,-3.78371e-06,-2.09774e-06],[-0.0125151,1.04214e-06,7.25506e-07,4.02931e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 65.49
S298 (cal/mol*K) = 27.69
G298 (kcal/mol) = 57.24
! PDep reaction: PDepNetwork #5 ! Flux pairs: HO2(13), O(9); HO2(13), OH(2); HO2(13)(+M)=O(9)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.653e+01 1.999e+00 -3.783e-04 -2.099e-04 / CHEB/ 2.091e+01 2.107e-04 1.466e-04 8.135e-05 / CHEB/ -6.374e-02 6.206e-05 4.319e-05 2.397e-05 / CHEB/ -4.695e-02 9.245e-06 6.435e-06 3.574e-06 / CHEB/ -1.864e-02 -5.441e-06 -3.784e-06 -2.098e-06 / CHEB/ -1.252e-02 1.042e-06 7.255e-07 4.029e-07 /
1471. O2(4) + H(8) ⇔ HO2(13) PDepNetwork #37
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+5.5+5.1+4.8
log10(k(10 bar)/[mole,m,s]) +6.9+6.4+6.0+5.7
Chebyshev(coeffs=[[11.7352,1.60925,-0.111944,-0.0141765],[-0.828061,0.260199,0.0685766,0.00371413],[-0.256205,0.0208322,0.0113602,0.00260848],[-0.0902581,0.00784484,-0.000689819,0.000461765],[-0.0294266,0.00167842,-0.00090561,-6.1655e-05],[-0.0117275,-0.00183132,0.000762891,1.333e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.70
! PDep reaction: PDepNetwork #37 ! Flux pairs: O2(4), HO2(13); H(8), HO2(13); O2(4)+H(8)(+M)=HO2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.174e+01 1.609e+00 -1.119e-01 -1.418e-02 / CHEB/ -8.281e-01 2.602e-01 6.858e-02 3.714e-03 / CHEB/ -2.562e-01 2.083e-02 1.136e-02 2.608e-03 / CHEB/ -9.026e-02 7.845e-03 -6.898e-04 4.618e-04 / CHEB/ -2.943e-02 1.678e-03 -9.056e-04 -6.166e-05 / CHEB/ -1.173e-02 -1.831e-03 7.629e-04 1.333e-05 /
1360. H2O2(14) ⇔ OH(2) + OH(2) PDepNetwork #6
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.8+2.2+5.2+6.5
log10(k(10 bar)/[mole,m,s]) -7.1+3.1+6.1+7.4
Chebyshev(coeffs=[[-6.94993,1.58252,-0.170721,-0.0271975],[14.7393,0.347453,0.122013,0.00666927],[-0.382186,0.0165567,0.0200853,0.0105318],[-0.186562,0.0121445,0.00388779,0.000597918],[-0.054941,-0.0138388,-0.00305802,0.00091466],[-0.0500068,0.014901,0.00293005,-0.00111596]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 50.20
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 40.71
! PDep reaction: PDepNetwork #6 ! Flux pairs: H2O2(14), OH(2); H2O2(14), OH(2); H2O2(14)(+M)=OH(2)+OH(2)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.950e+00 1.583e+00 -1.707e-01 -2.720e-02 / CHEB/ 1.474e+01 3.475e-01 1.220e-01 6.669e-03 / CHEB/ -3.822e-01 1.656e-02 2.009e-02 1.053e-02 / CHEB/ -1.866e-01 1.214e-02 3.888e-03 5.979e-04 / CHEB/ -5.494e-02 -1.384e-02 -3.058e-03 9.147e-04 / CHEB/ -5.001e-02 1.490e-02 2.930e-03 -1.116e-03 /
1448. H(8) + HO2(13) ⇔ H2O2(14) PDepNetwork #26
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+2.5+2.4+2.2
log10(k(10 bar)/[mole,m,s]) +3.6+3.5+3.4+3.2
Chebyshev(coeffs=[[8.53255,1.99971,-0.000200055,-0.000111043],[-0.24547,0.000299063,0.000208107,0.000115494],[-0.0804298,-5.52202e-05,-3.84053e-05,-2.12954e-05],[-0.0958264,5.23812e-05,3.64393e-05,2.02131e-05],[0.0110821,-5.56728e-05,-3.87311e-05,-2.14862e-05],[-0.0570563,5.62209e-05,3.91134e-05,2.16992e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -79.73
! PDep reaction: PDepNetwork #26 ! Flux pairs: H(8), H2O2(14); HO2(13), H2O2(14); H(8)+HO2(13)(+M)=H2O2(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.533e+00 2.000e+00 -2.001e-04 -1.110e-04 / CHEB/ -2.455e-01 2.991e-04 2.081e-04 1.155e-04 / CHEB/ -8.043e-02 -5.522e-05 -3.841e-05 -2.130e-05 / CHEB/ -9.583e-02 5.238e-05 3.644e-05 2.021e-05 / CHEB/ 1.108e-02 -5.567e-05 -3.873e-05 -2.149e-05 / CHEB/ -5.706e-02 5.622e-05 3.911e-05 2.170e-05 /
1363. CH3(19) ⇔ H(8) + CH2(T)(18) PDepNetwork #8
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.4-9.8-2.2+1.4
log10(k(10 bar)/[mole,m,s]) -32.9-9.1-1.5+2.2
Chebyshev(coeffs=[[-30.6159,1.14171,-0.144277,-0.0157424],[34.5523,0.487733,0.0417901,-0.00686918],[-0.300529,0.0779835,0.0228488,0.0063336],[-0.149383,0.0168014,0.00617903,0.00192442],[-0.0711929,0.00540376,0.00174974,0.000439444],[-0.0319584,0.00116118,9.39549e-05,0.000220367]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.60
S298 (cal/mol*K) = 27.69
G298 (kcal/mol) = 102.35
! PDep reaction: PDepNetwork #8 ! Flux pairs: CH3(19), H(8); CH3(19), CH2(T)(18); CH3(19)(+M)=H(8)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.062e+01 1.142e+00 -1.443e-01 -1.574e-02 / CHEB/ 3.455e+01 4.877e-01 4.179e-02 -6.869e-03 / CHEB/ -3.005e-01 7.798e-02 2.285e-02 6.334e-03 / CHEB/ -1.494e-01 1.680e-02 6.179e-03 1.924e-03 / CHEB/ -7.119e-02 5.404e-03 1.750e-03 4.394e-04 / CHEB/ -3.196e-02 1.161e-03 9.395e-05 2.204e-04 /
1364. CH2O(20) ⇔ H2(10) + CO(15) PDepNetwork #9
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.0-2.5+2.3+4.6
log10(k(10 bar)/[mole,m,s]) -17.9-2.2+2.8+5.1
Chebyshev(coeffs=[[-16.4194,0.786443,-0.261904,0.0372056],[22.5735,0.416156,0.00937519,-0.0454485],[-0.28875,0.191062,0.0254915,-0.0172477],[-0.163745,0.0892445,0.0121944,-0.00446104],[-0.048829,-0.0166429,0.0207239,0.00311247],[-0.0431714,0.0161582,-0.00205444,0.000926182]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15
G298 (kcal/mol) = -8.01
! PDep reaction: PDepNetwork #9 ! Flux pairs: CH2O(20), H2(10); CH2O(20), CO(15); CH2O(20)(+M)=H2(10)+CO(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.642e+01 7.864e-01 -2.619e-01 3.721e-02 / CHEB/ 2.257e+01 4.162e-01 9.375e-03 -4.545e-02 / CHEB/ -2.888e-01 1.911e-01 2.549e-02 -1.725e-02 / CHEB/ -1.637e-01 8.924e-02 1.219e-02 -4.461e-03 / CHEB/ -4.883e-02 -1.664e-02 2.072e-02 3.112e-03 / CHEB/ -4.317e-02 1.616e-02 -2.054e-03 9.262e-04 /
1365. CH2O(20) ⇔ H(8) + HCO(17) PDepNetwork #9
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.1-5.5+0.4+3.2
log10(k(10 bar)/[mole,m,s]) -23.3-4.5+1.4+4.2
Chebyshev(coeffs=[[-22.0109,1.75713,-0.134951,-0.0470802],[27.3279,0.181447,0.0925298,0.0245339],[-0.322077,0.0202905,0.0152505,0.00867846],[-0.177903,0.0109429,0.00550293,0.00160331],[-0.0640771,-0.00947472,-0.0029429,0.000968969],[-0.0395671,0.00550984,0.00179369,-0.000387912]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 88.30
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = 79.74
! PDep reaction: PDepNetwork #9 ! Flux pairs: CH2O(20), H(8); CH2O(20), HCO(17); CH2O(20)(+M)=H(8)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.201e+01 1.757e+00 -1.350e-01 -4.708e-02 / CHEB/ 2.733e+01 1.814e-01 9.253e-02 2.453e-02 / CHEB/ -3.221e-01 2.029e-02 1.525e-02 8.678e-03 / CHEB/ -1.779e-01 1.094e-02 5.503e-03 1.603e-03 / CHEB/ -6.408e-02 -9.475e-03 -2.943e-03 9.690e-04 / CHEB/ -3.957e-02 5.510e-03 1.794e-03 -3.879e-04 /
1366. HCCO(21) ⇔ O(9) + C2H(22) PDepNetwork #10
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.0-21.9-11.0-5.6
log10(k(10 bar)/[mole,m,s]) -54.0-20.9-10.0-4.6
Chebyshev(coeffs=[[-50.7415,1.97363,-0.0180427,-0.00973365],[48.5833,0.0225806,0.0153452,0.0081816],[-0.169504,0.0018583,0.00134147,0.000788222],[-0.0920651,-0.00012033,-7.06383e-05,-2.72303e-05],[-0.0423039,-0.000168457,-0.000115508,-6.25231e-05],[-0.0188567,-8.86415e-05,-6.16809e-05,-3.42271e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 152.72
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = 143.61
! PDep reaction: PDepNetwork #10 ! Flux pairs: HCCO(21), O(9); HCCO(21), C2H(22); HCCO(21)(+M)=O(9)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.074e+01 1.974e+00 -1.804e-02 -9.734e-03 / CHEB/ 4.858e+01 2.258e-02 1.535e-02 8.182e-03 / CHEB/ -1.695e-01 1.858e-03 1.341e-03 7.882e-04 / CHEB/ -9.207e-02 -1.203e-04 -7.064e-05 -2.723e-05 / CHEB/ -4.230e-02 -1.685e-04 -1.155e-04 -6.252e-05 / CHEB/ -1.886e-02 -8.864e-05 -6.168e-05 -3.423e-05 /
1371. C2H2(23) ⇔ H(8) + C2H(22) PDepNetwork #12
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-13.7-4.6-0.2
log10(k(10 bar)/[mole,m,s]) -42.0-13.2-3.9+0.5
Chebyshev(coeffs=[[-38.9488,0.889963,-0.1706,0.00726236],[41.8095,0.603878,0.0277119,-0.0240791],[-0.367951,0.12864,0.0411531,0.0017304],[-0.175236,0.0216268,0.0115373,0.00353138],[-0.079379,0.00531683,0.00158075,0.000667954],[-0.035077,0.0003314,0.00053541,5.73546e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 133.33
S298 (cal/mol*K) = 30.38
G298 (kcal/mol) = 124.28
! PDep reaction: PDepNetwork #12 ! Flux pairs: C2H2(23), H(8); C2H2(23), C2H(22); C2H2(23)(+M)=H(8)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.895e+01 8.900e-01 -1.706e-01 7.262e-03 / CHEB/ 4.181e+01 6.039e-01 2.771e-02 -2.408e-02 / CHEB/ -3.680e-01 1.286e-01 4.115e-02 1.730e-03 / CHEB/ -1.752e-01 2.163e-02 1.154e-02 3.531e-03 / CHEB/ -7.938e-02 5.317e-03 1.581e-03 6.680e-04 / CHEB/ -3.508e-02 3.314e-04 5.354e-04 5.735e-05 /
1372. CH2(S)(25) ⇔ H(8) + CH(7) PDepNetwork #13
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.4-7.7-1.4+1.7
log10(k(10 bar)/[mole,m,s]) -26.6-6.8-0.4+2.6
Chebyshev(coeffs=[[-25.0344,1.74608,-0.117356,-0.0251619],[28.8462,0.159436,0.0719871,0.0132044],[-0.207433,0.0136904,0.00760344,0.00259378],[-0.0977997,0.00685509,0.00215919,-6.24537e-05],[-0.0427901,0.00131704,0.000413911,0.000118194],[-0.0128085,-0.00538308,-0.000472988,0.00102432]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 91.96
S298 (cal/mol*K) = 25.97
G298 (kcal/mol) = 84.22
! PDep reaction: PDepNetwork #13 ! Flux pairs: CH2(S)(25), H(8); CH2(S)(25), CH(7); CH2(S)(25)(+M)=H(8)+CH(7)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.503e+01 1.746e+00 -1.174e-01 -2.516e-02 / CHEB/ 2.885e+01 1.594e-01 7.199e-02 1.320e-02 / CHEB/ -2.074e-01 1.369e-02 7.603e-03 2.594e-03 / CHEB/ -9.780e-02 6.855e-03 2.159e-03 -6.245e-05 / CHEB/ -4.279e-02 1.317e-03 4.139e-04 1.182e-04 / CHEB/ -1.281e-02 -5.383e-03 -4.730e-04 1.024e-03 /
1373. CH3OH(26) ⇔ H2O(5) + CH2(S)(25) PDepNetwork #14
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.5-5.0+0.9+3.5
log10(k(10 bar)/[mole,m,s]) -24.5-4.7+1.4+4.2
Chebyshev(coeffs=[[-22.4446,0.649035,-0.159511,0.0211825],[28.1682,0.722947,-0.0632427,-0.0288458],[-0.496455,0.261627,0.045942,-0.0217316],[-0.273236,0.0666424,0.0400545,-0.000800051],[-0.130227,0.01056,0.0155742,0.00510302],[-0.0596539,-0.00141998,0.00320974,0.00307207]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 92.79
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 83.02
! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H2O(5); CH3OH(26), CH2(S)(25); CH3OH(26)(+M)=H2O(5)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.244e+01 6.490e-01 -1.595e-01 2.118e-02 / CHEB/ 2.817e+01 7.229e-01 -6.324e-02 -2.885e-02 / CHEB/ -4.965e-01 2.616e-01 4.594e-02 -2.173e-02 / CHEB/ -2.732e-01 6.664e-02 4.005e-02 -8.001e-04 / CHEB/ -1.302e-01 1.056e-02 1.557e-02 5.103e-03 / CHEB/ -5.965e-02 -1.420e-03 3.210e-03 3.072e-03 /
9518. OH(2) + CH3(19) ⇔ CH3OH(26) PDepNetwork #727
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.4+6.8+6.2
log10(k(10 bar)/[mole,m,s]) +7.7+7.7+7.3+6.9
Chebyshev(coeffs=[[13.2273,0.540857,-0.114313,0.0117433],[-0.809767,0.707441,-0.0744198,-0.0165444],[-0.448471,0.292747,0.0288244,-0.0174241],[-0.223178,0.0848146,0.0354634,-0.00167865],[-0.106999,0.0156414,0.0158897,0.00432476],[-0.0503244,-0.000741982,0.00363037,0.0029363]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -91.97
S298 (cal/mol*K) = -32.81
G298 (kcal/mol) = -82.19
! PDep reaction: PDepNetwork #727 ! Flux pairs: OH(2), CH3OH(26); CH3(19), CH3OH(26); OH(2)+CH3(19)(+M)=CH3OH(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.323e+01 5.409e-01 -1.143e-01 1.174e-02 / CHEB/ -8.098e-01 7.074e-01 -7.442e-02 -1.654e-02 / CHEB/ -4.485e-01 2.927e-01 2.882e-02 -1.742e-02 / CHEB/ -2.232e-01 8.481e-02 3.546e-02 -1.679e-03 / CHEB/ -1.070e-01 1.564e-02 1.589e-02 4.325e-03 / CHEB/ -5.032e-02 -7.420e-04 3.630e-03 2.936e-03 /
1375. CH3OH(26) ⇔ H(8) + CH3O(27) PDepNetwork #14
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.3-9.9-2.8+0.6
log10(k(10 bar)/[mole,m,s]) -31.6-9.0-1.8+1.6
Chebyshev(coeffs=[[-29.8142,1.57768,-0.199112,-0.0428924],[32.9735,0.383666,0.159051,0.0147476],[-0.361782,0.0625363,0.0448351,0.0215309],[-0.186541,-0.0170112,-0.000787017,0.00723625],[-0.0884819,-0.011925,-0.00646978,-0.00128653],[-0.0387603,-0.00429583,-0.0034042,-0.00199704]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 105.16
S298 (cal/mol*K) = 25.90
G298 (kcal/mol) = 97.45
! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H(8); CH3OH(26), CH3O(27); CH3OH(26)(+M)=H(8)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.981e+01 1.578e+00 -1.991e-01 -4.289e-02 / CHEB/ 3.297e+01 3.837e-01 1.591e-01 1.475e-02 / CHEB/ -3.618e-01 6.254e-02 4.484e-02 2.153e-02 / CHEB/ -1.865e-01 -1.701e-02 -7.870e-04 7.236e-03 / CHEB/ -8.848e-02 -1.192e-02 -6.470e-03 -1.287e-03 / CHEB/ -3.876e-02 -4.296e-03 -3.404e-03 -1.997e-03 /
1376. CH3OH(26) ⇔ H(8) + CH2OH(33) PDepNetwork #14
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.2-6.7-0.3+2.6
log10(k(10 bar)/[mole,m,s]) -26.9-5.9+0.6+3.6
Chebyshev(coeffs=[[-25.0769,1.17144,-0.232198,0.00551225],[30.0814,0.692704,0.115836,-0.048792],[-0.402205,0.145214,0.086605,0.0128309],[-0.224413,-0.00999666,0.0225992,0.0177885],[-0.108476,-0.0184969,-0.00420608,0.00565537],[-0.0480126,-0.00936603,-0.00575976,-0.000591238]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 96.08
S298 (cal/mol*K) = 28.26
G298 (kcal/mol) = 87.66
! PDep reaction: PDepNetwork #14 ! Flux pairs: CH3OH(26), H(8); CH3OH(26), CH2OH(33); CH3OH(26)(+M)=H(8)+CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.508e+01 1.171e+00 -2.322e-01 5.512e-03 / CHEB/ 3.008e+01 6.927e-01 1.158e-01 -4.879e-02 / CHEB/ -4.022e-01 1.452e-01 8.661e-02 1.283e-02 / CHEB/ -2.244e-01 -9.997e-03 2.260e-02 1.779e-02 / CHEB/ -1.085e-01 -1.850e-02 -4.206e-03 5.655e-03 / CHEB/ -4.801e-02 -9.366e-03 -5.760e-03 -5.912e-04 /
10214. O(9) + CH3(19) ⇔ CH3O(27) PDepNetwork #770
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+1.7+1.7+1.8
log10(k(10 bar)/[mole,m,s]) +2.8+2.7+2.7+2.8
Chebyshev(coeffs=[[7.76504,1.99938,-0.000427927,-0.000236668],[0.00318121,0.000523193,0.000362903,0.000200337],[-0.0233073,2.78924e-05,1.96041e-05,1.10577e-05],[0.0219345,-2.88457e-05,-1.99984e-05,-1.10308e-05],[0.0332088,-1.68525e-05,-1.17315e-05,-6.51481e-06],[0.026631,-6.97568e-06,-4.86008e-06,-2.70268e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -81.01
! PDep reaction: PDepNetwork #770 ! Flux pairs: O(9), CH3O(27); CH3(19), CH3O(27); O(9)+CH3(19)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.765e+00 1.999e+00 -4.279e-04 -2.367e-04 / CHEB/ 3.181e-03 5.232e-04 3.629e-04 2.003e-04 / CHEB/ -2.331e-02 2.789e-05 1.960e-05 1.106e-05 / CHEB/ 2.193e-02 -2.885e-05 -2.000e-05 -1.103e-05 / CHEB/ 3.321e-02 -1.685e-05 -1.173e-05 -6.515e-06 / CHEB/ 2.663e-02 -6.976e-06 -4.860e-06 -2.703e-06 /
1451. H(8) + CH2O(20) ⇔ CH3O(27) PDepNetwork #29
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+4.7+4.5+4.3
log10(k(10 bar)/[mole,m,s]) +5.1+5.5+5.4+5.3
Chebyshev(coeffs=[[10.0095,1.4674,-0.208486,-0.0256718],[0.583533,0.41918,0.138539,-0.00101445],[-0.316342,0.0697722,0.041339,0.0135402],[-0.10412,-0.00394384,0.00344649,0.00434673],[-0.0158523,-0.00988201,-0.00359831,5.92414e-05],[0.0107836,-0.00477151,-0.00238172,-0.000563917]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -13.93
! PDep reaction: PDepNetwork #29 ! Flux pairs: H(8), CH3O(27); CH2O(20), CH3O(27); H(8)+CH2O(20)(+M)=CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.001e+01 1.467e+00 -2.085e-01 -2.567e-02 / CHEB/ 5.835e-01 4.192e-01 1.385e-01 -1.014e-03 / CHEB/ -3.163e-01 6.977e-02 4.134e-02 1.354e-02 / CHEB/ -1.041e-01 -3.944e-03 3.446e-03 4.347e-03 / CHEB/ -1.585e-02 -9.882e-03 -3.598e-03 5.924e-05 / CHEB/ 1.078e-02 -4.772e-03 -2.382e-03 -5.639e-04 /
1380. CH3O(27) ⇔ CH2OH(33) PDepNetwork #15
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.4+4.4+5.5+5.9
log10(k(10 bar)/[mole,m,s]) +0.3+5.4+6.7+7.1
Chebyshev(coeffs=[[-0.344737,1.81303,-0.210347,-0.0249953],[7.05893,0.669279,0.0964996,0.0211468],[-0.485807,0.180549,0.0169713,0.0121212],[-0.21456,0.0481027,0.00288893,-0.0013038],[-0.0694537,0.00966505,0.00281288,-0.00179684],[-0.013667,-0.000324413,0.00227144,-0.000305465]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
! PDep reaction: PDepNetwork #15 ! Flux pairs: CH3O(27), CH2OH(33); CH3O(27)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.447e-01 1.813e+00 -2.103e-01 -2.500e-02 / CHEB/ 7.059e+00 6.693e-01 9.650e-02 2.115e-02 / CHEB/ -4.858e-01 1.805e-01 1.697e-02 1.212e-02 / CHEB/ -2.146e-01 4.810e-02 2.889e-03 -1.304e-03 / CHEB/ -6.945e-02 9.665e-03 2.813e-03 -1.797e-03 / CHEB/ -1.367e-02 -3.244e-04 2.271e-03 -3.055e-04 /
1381. CH2CO(28) ⇔ H(8) + HCCO(21) PDepNetwork #16
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.1-12.8-6.0-2.7
log10(k(10 bar)/[mole,m,s]) -33.1-11.8-5.1-1.7
Chebyshev(coeffs=[[-31.7398,1.92052,-0.0521574,-0.0261176],[31.6232,0.0760706,0.0489486,0.0235922],[-0.490655,0.00525246,0.00431123,0.00296884],[-0.0933287,-0.00191584,-0.00118178,-0.000515638],[0.021884,-0.00286931,-0.00188894,-0.00095103],[0.0283698,-0.000176603,-0.00017932,-0.000149852]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.33
S298 (cal/mol*K) = 26.22
G298 (kcal/mol) = 98.52
! PDep reaction: PDepNetwork #16 ! Flux pairs: CH2CO(28), H(8); CH2CO(28), HCCO(21); CH2CO(28)(+M)=H(8)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.174e+01 1.921e+00 -5.216e-02 -2.612e-02 / CHEB/ 3.162e+01 7.607e-02 4.895e-02 2.359e-02 / CHEB/ -4.907e-01 5.252e-03 4.311e-03 2.969e-03 / CHEB/ -9.333e-02 -1.916e-03 -1.182e-03 -5.156e-04 / CHEB/ 2.188e-02 -2.869e-03 -1.889e-03 -9.510e-04 / CHEB/ 2.837e-02 -1.766e-04 -1.793e-04 -1.499e-04 /
17345. H(8) + C2H2(23) ⇔ C2H3(29) PDepNetwork #1278
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+6.2+5.8+5.4
log10(k(10 bar)/[mole,m,s]) +6.2+6.7+6.5+6.2
Chebyshev(coeffs=[[11.5741,0.790156,-0.124312,0.00791961],[0.145215,0.76149,0.00602692,-0.0218379],[-0.414357,0.204374,0.0476133,-0.000629943],[-0.188129,0.0293131,0.0164622,0.00481323],[-0.0701672,-0.00390506,0.0012239,0.00143955],[-0.0200891,-0.00528951,-0.0011926,-0.000172725]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -35.76
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -29.92
! PDep reaction: PDepNetwork #1278 ! Flux pairs: H(8), C2H3(29); C2H2(23), C2H3(29); H(8)+C2H2(23)(+M)=C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.157e+01 7.902e-01 -1.243e-01 7.920e-03 / CHEB/ 1.452e-01 7.615e-01 6.027e-03 -2.184e-02 / CHEB/ -4.144e-01 2.044e-01 4.761e-02 -6.299e-04 / CHEB/ -1.881e-01 2.931e-02 1.646e-02 4.813e-03 / CHEB/ -7.017e-02 -3.905e-03 1.224e-03 1.440e-03 / CHEB/ -2.009e-02 -5.290e-03 -1.193e-03 -1.727e-04 /
1387. C2H4(30) ⇔ H(8) + C2H3(29) PDepNetwork #18
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.3-9.3-1.6+2.1
log10(k(10 bar)/[mole,m,s]) -32.5-8.4-0.7+3.0
Chebyshev(coeffs=[[-30.4321,1.76152,-0.142321,-0.0585508],[35.056,0.0719506,0.041822,0.0160187],[-0.235188,0.0528025,0.0296918,0.010478],[-0.166582,0.0216123,0.0125355,0.0048355],[-0.0913177,0.00664511,0.00415828,0.00190551],[-0.0460879,0.0013224,0.000999658,0.000613684]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.44
S298 (cal/mol*K) = 30.85
G298 (kcal/mol) = 101.25
! PDep reaction: PDepNetwork #18 ! Flux pairs: C2H4(30), H(8); C2H4(30), C2H3(29); C2H4(30)(+M)=H(8)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.043e+01 1.762e+00 -1.423e-01 -5.855e-02 / CHEB/ 3.506e+01 7.195e-02 4.182e-02 1.602e-02 / CHEB/ -2.352e-01 5.280e-02 2.969e-02 1.048e-02 / CHEB/ -1.666e-01 2.161e-02 1.254e-02 4.835e-03 / CHEB/ -9.132e-02 6.645e-03 4.158e-03 1.906e-03 / CHEB/ -4.609e-02 1.322e-03 9.997e-04 6.137e-04 /
37059. CH2(S)(25) + CH4(3) ⇔ C2H6(31) PDepNetwork #2548
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.2+1.9+2.2+2.2
log10(k(10 bar)/[mole,m,s]) +0.7+2.7+3.1+3.2
Chebyshev(coeffs=[[6.00509,1.42968,-0.238927,-0.0330254],[2.52363,0.450552,0.150101,-0.0101148],[-0.157438,0.0963402,0.0618954,0.0209688],[-0.129807,0.0132091,0.0150089,0.0113789],[-0.0711551,-0.00617185,-0.000229928,0.00318048],[-0.033164,-0.00675565,-0.00306881,-0.000178239]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -104.77
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -94.37
! PDep reaction: PDepNetwork #2548 ! Flux pairs: CH2(S)(25), C2H6(31); CH4(3), C2H6(31); CH2(S)(25)+CH4(3)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.005e+00 1.430e+00 -2.389e-01 -3.303e-02 / CHEB/ 2.524e+00 4.506e-01 1.501e-01 -1.011e-02 / CHEB/ -1.574e-01 9.634e-02 6.190e-02 2.097e-02 / CHEB/ -1.298e-01 1.321e-02 1.501e-02 1.138e-02 / CHEB/ -7.116e-02 -6.172e-03 -2.299e-04 3.180e-03 / CHEB/ -3.316e-02 -6.756e-03 -3.069e-03 -1.782e-04 /
1492. CH3(19) + CH3(19) ⇔ C2H6(31) PDepNetwork #231
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.1+6.5+5.9
log10(k(10 bar)/[mole,m,s]) +7.4+7.2+6.9+6.4
Chebyshev(coeffs=[[12.9429,0.347107,-0.0699653,0.00609891],[-0.781218,0.560059,-0.0856225,-0.00304992],[-0.487768,0.32757,-0.0138469,-0.0131043],[-0.259792,0.148892,0.0180013,-0.00844217],[-0.133193,0.0533935,0.018559,-0.00104231],[-0.0653718,0.0137656,0.0100893,0.00219316]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.86
! PDep reaction: PDepNetwork #231 ! Flux pairs: CH3(19), C2H6(31); CH3(19), C2H6(31); CH3(19)+CH3(19)(+M)=C2H6(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.294e+01 3.471e-01 -6.997e-02 6.099e-03 / CHEB/ -7.812e-01 5.601e-01 -8.562e-02 -3.050e-03 / CHEB/ -4.878e-01 3.276e-01 -1.385e-02 -1.310e-02 / CHEB/ -2.598e-01 1.489e-01 1.800e-02 -8.442e-03 / CHEB/ -1.332e-01 5.339e-02 1.856e-02 -1.042e-03 / CHEB/ -6.537e-02 1.377e-02 1.009e-02 2.193e-03 /
1391. C2H6(31) ⇔ H(8) + C2H5(32) PDepNetwork #19
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.7-6.1+0.4+3.2
log10(k(10 bar)/[mole,m,s]) -27.5-5.6+1.1+4.1
Chebyshev(coeffs=[[-25.5389,1.00606,-0.242644,0.0199422],[31.3623,0.669799,0.0669102,-0.0580874],[-0.584207,0.211582,0.0837468,-0.00408629],[-0.303229,0.0503967,0.0388227,0.011485],[-0.144536,-8.23352e-05,0.0106928,0.00855336],[-0.0647371,-0.00920733,-0.000217931,0.00346622]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 100.75
S298 (cal/mol*K) = 30.71
G298 (kcal/mol) = 91.60
! PDep reaction: PDepNetwork #19 ! Flux pairs: C2H6(31), H(8); C2H6(31), C2H5(32); C2H6(31)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.554e+01 1.006e+00 -2.426e-01 1.994e-02 / CHEB/ 3.136e+01 6.698e-01 6.691e-02 -5.809e-02 / CHEB/ -5.842e-01 2.116e-01 8.375e-02 -4.086e-03 / CHEB/ -3.032e-01 5.040e-02 3.882e-02 1.148e-02 / CHEB/ -1.445e-01 -8.234e-05 1.069e-02 8.553e-03 / CHEB/ -6.474e-02 -9.207e-03 -2.179e-04 3.466e-03 /
1392. C2H5(32) ⇔ CH2(T)(18) + CH3(19) PDepNetwork #20
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.7-9.2-2.2+1.2
log10(k(10 bar)/[mole,m,s]) -29.7-8.2-1.2+2.2
Chebyshev(coeffs=[[-27.99,1.99555,-0.00308948,-0.00170802],[31.5425,0.00322824,0.00223857,0.00123519],[-0.216003,0.000467519,0.000325539,0.000180858],[-0.0900651,-0.000148727,-0.000102825,-5.6455e-05],[-0.0103199,-0.000181488,-0.000125999,-6.96597e-05],[0.0145048,-8.50299e-05,-5.91965e-05,-3.28777e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 100.01
S298 (cal/mol*K) = 34.93
G298 (kcal/mol) = 89.60
! PDep reaction: PDepNetwork #20 ! Flux pairs: C2H5(32), CH2(T)(18); C2H5(32), CH3(19); C2H5(32)(+M)=CH2(T)(18)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.799e+01 1.996e+00 -3.089e-03 -1.708e-03 / CHEB/ 3.154e+01 3.228e-03 2.239e-03 1.235e-03 / CHEB/ -2.160e-01 4.675e-04 3.255e-04 1.809e-04 / CHEB/ -9.007e-02 -1.487e-04 -1.028e-04 -5.646e-05 / CHEB/ -1.032e-02 -1.815e-04 -1.260e-04 -6.966e-05 / CHEB/ 1.450e-02 -8.503e-05 -5.920e-05 -3.288e-05 /
1467. H(8) + C2H4(30) ⇔ C2H5(32) PDepNetwork #34
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.6+6.2+5.8
log10(k(10 bar)/[mole,m,s]) +6.4+6.9+6.8+6.5
Chebyshev(coeffs=[[11.9976,0.609443,-0.104915,0.010134],[0.0608969,0.767049,-0.0427822,-0.0191856],[-0.39993,0.305482,0.0376544,-0.011541],[-0.201321,0.0755571,0.0300586,0.00212503],[-0.0726305,-0.000799056,0.00924679,0.00399315],[-0.0133651,-0.0134792,-0.000956768,0.00143868]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -29.56
! PDep reaction: PDepNetwork #34 ! Flux pairs: H(8), C2H5(32); C2H4(30), C2H5(32); H(8)+C2H4(30)(+M)=C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.200e+01 6.094e-01 -1.049e-01 1.013e-02 / CHEB/ 6.090e-02 7.670e-01 -4.278e-02 -1.919e-02 / CHEB/ -3.999e-01 3.055e-01 3.765e-02 -1.154e-02 / CHEB/ -2.013e-01 7.556e-02 3.006e-02 2.125e-03 / CHEB/ -7.263e-02 -7.991e-04 9.247e-03 3.993e-03 / CHEB/ -1.337e-02 -1.348e-02 -9.568e-04 1.439e-03 /
1396. CH2OH(33) ⇔ OH(2) + CH2(T)(18) PDepNetwork #21
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.3-11.3-3.8-0.1
log10(k(10 bar)/[mole,m,s]) -33.3-10.3-2.8+0.9
Chebyshev(coeffs=[[-31.4104,1.99542,-0.00317617,-0.00175557],[33.7539,0.00367857,0.00255043,0.00140689],[-0.170901,0.000381125,0.000266181,0.000148611],[-0.0770343,-9.33939e-05,-6.44179e-05,-3.52278e-05],[-0.01849,-9.02344e-05,-6.26987e-05,-3.47122e-05],[0.00312209,-5.43378e-05,-3.78101e-05,-2.09823e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.49
S298 (cal/mol*K) = 32.24
G298 (kcal/mol) = 96.88
! PDep reaction: PDepNetwork #21 ! Flux pairs: CH2OH(33), OH(2); CH2OH(33), CH2(T)(18); CH2OH(33)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.141e+01 1.995e+00 -3.176e-03 -1.756e-03 / CHEB/ 3.375e+01 3.679e-03 2.550e-03 1.407e-03 / CHEB/ -1.709e-01 3.811e-04 2.662e-04 1.486e-04 / CHEB/ -7.703e-02 -9.339e-05 -6.442e-05 -3.523e-05 / CHEB/ -1.849e-02 -9.023e-05 -6.270e-05 -3.471e-05 / CHEB/ 3.122e-03 -5.434e-05 -3.781e-05 -2.098e-05 /
1450. H(8) + CH2O(20) ⇔ CH2OH(33) PDepNetwork #29
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.4+4.8+5.0+4.9
log10(k(10 bar)/[mole,m,s]) +3.3+5.2+5.6+5.7
Chebyshev(coeffs=[[9.31941,0.339252,-0.170159,-0.0223859],[1.83601,1.07402,0.0800587,0.0100957],[-0.173111,0.252837,-0.00227232,-0.00966615],[-0.160934,0.0365113,0.0135891,0.000869268],[-0.0680075,-0.000499344,0.0113203,0.00466346],[-0.0181559,-0.00596088,0.000707198,0.00097665]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -30.08
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -23.71
! PDep reaction: PDepNetwork #29 ! Flux pairs: H(8), CH2OH(33); CH2O(20), CH2OH(33); H(8)+CH2O(20)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.319e+00 3.393e-01 -1.702e-01 -2.239e-02 / CHEB/ 1.836e+00 1.074e+00 8.006e-02 1.010e-02 / CHEB/ -1.731e-01 2.528e-01 -2.272e-03 -9.666e-03 / CHEB/ -1.609e-01 3.651e-02 1.359e-02 8.693e-04 / CHEB/ -6.801e-02 -4.993e-04 1.132e-02 4.663e-03 / CHEB/ -1.816e-02 -5.961e-03 7.072e-04 9.766e-04 /
1475. CO(15) + CH3(19) ⇔ CH3CO(34) PDepNetwork #87
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.3+2.6+2.6+2.7
log10(k(10 bar)/[mole,m,s]) +2.9+3.5+3.6+3.7
Chebyshev(coeffs=[[7.85792,1.48582,-0.171654,-0.0156703],[1.04466,0.495629,0.136854,-0.00325848],[-0.240207,0.0237968,0.0295847,0.0128545],[0.0121689,-0.0247223,-0.00399144,0.00220377],[0.0441125,-0.00814455,-0.00437464,-0.000952343],[0.0244936,0.00206592,-0.00118243,-0.000705316]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = -2.38
! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), CH3CO(34); CH3(19), CH3CO(34); CO(15)+CH3(19)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.858e+00 1.486e+00 -1.717e-01 -1.567e-02 / CHEB/ 1.045e+00 4.956e-01 1.369e-01 -3.258e-03 / CHEB/ -2.402e-01 2.380e-02 2.958e-02 1.285e-02 / CHEB/ 1.217e-02 -2.472e-02 -3.991e-03 2.204e-03 / CHEB/ 4.411e-02 -8.145e-03 -4.375e-03 -9.523e-04 / CHEB/ 2.449e-02 2.066e-03 -1.182e-03 -7.053e-04 /
1456. H(8) + CH2CO(28) ⇔ CH3CO(34) PDepNetwork #32
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+2.4+2.8+3.0
log10(k(10 bar)/[mole,m,s]) +2.9+3.4+3.8+4.0
Chebyshev(coeffs=[[8.0504,1.99369,-0.00291638,-0.00125953],[0.94489,0.00124649,0.00166742,0.00137345],[0.101683,0.000970318,-0.000806009,-0.000604449],[0.0975537,0.00187651,0.000138727,-0.000396019],[0.0594233,0.000732864,0.000485913,-9.52623e-07],[0.022283,-0.000191036,0.000262263,0.000185452]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.95
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -35.92
! PDep reaction: PDepNetwork #32 ! Flux pairs: H(8), CH3CO(34); CH2CO(28), CH3CO(34); H(8)+CH2CO(28)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.050e+00 1.994e+00 -2.916e-03 -1.260e-03 / CHEB/ 9.449e-01 1.246e-03 1.667e-03 1.373e-03 / CHEB/ 1.017e-01 9.703e-04 -8.060e-04 -6.044e-04 / CHEB/ 9.755e-02 1.877e-03 1.387e-04 -3.960e-04 / CHEB/ 5.942e-02 7.329e-04 4.859e-04 -9.526e-07 / CHEB/ 2.228e-02 -1.910e-04 2.623e-04 1.855e-04 /
1412. CH2CHO(35) ⇔ CH3CO(34) PDepNetwork #23
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.1+0.2+2.4+3.3
log10(k(10 bar)/[mole,m,s]) -6.1+1.4+3.7+4.8
Chebyshev(coeffs=[[-6.38013,2.34538,-0.0605406,0.00559492],[10.5779,0.564657,-0.0610941,0.00480936],[-0.282518,0.298668,-1.55402e-05,-0.00736614],[-0.116138,0.106104,0.0234306,-0.00399164],[-0.0335995,0.0178423,0.0160438,0.00105487],[-0.00908853,-0.00650901,0.00452822,0.00189701]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -6.12
! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), CH3CO(34); CH2CHO(35)(+M)=CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.380e+00 2.345e+00 -6.054e-02 5.595e-03 / CHEB/ 1.058e+01 5.647e-01 -6.109e-02 4.809e-03 / CHEB/ -2.825e-01 2.987e-01 -1.554e-05 -7.366e-03 / CHEB/ -1.161e-01 1.061e-01 2.343e-02 -3.992e-03 / CHEB/ -3.360e-02 1.784e-02 1.604e-02 1.055e-03 / CHEB/ -9.089e-03 -6.509e-03 4.528e-03 1.897e-03 /
1406. CH2CHO(35) ⇔ HCO(17) + CH2(T)(18) PDepNetwork #23
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.0-8.7-1.8+1.6
log10(k(10 bar)/[mole,m,s]) -29.0-7.7-0.8+2.6
Chebyshev(coeffs=[[-27.4342,1.99243,-0.00524293,-0.00288614],[31.3932,0.00752114,0.00519833,0.00285267],[-0.286897,-0.000347091,-0.000231816,-0.000119788],[-0.100047,-0.000335372,-0.000233031,-0.000129011],[-0.0147252,-0.000156259,-0.000108834,-6.04917e-05],[0.0100148,-3.15712e-05,-2.22309e-05,-1.25769e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 100.62
S298 (cal/mol*K) = 38.38
G298 (kcal/mol) = 89.18
! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), HCO(17); CH2CHO(35), CH2(T)(18); CH2CHO(35)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.743e+01 1.992e+00 -5.243e-03 -2.886e-03 / CHEB/ 3.139e+01 7.521e-03 5.198e-03 2.853e-03 / CHEB/ -2.869e-01 -3.471e-04 -2.318e-04 -1.198e-04 / CHEB/ -1.000e-01 -3.354e-04 -2.330e-04 -1.290e-04 / CHEB/ -1.473e-02 -1.563e-04 -1.088e-04 -6.049e-05 / CHEB/ 1.001e-02 -3.157e-05 -2.223e-05 -1.258e-05 /
1457. H(8) + CH2CO(28) ⇔ CH2CHO(35) PDepNetwork #32
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+4.9+4.8+4.5
log10(k(10 bar)/[mole,m,s]) +4.1+5.5+5.5+5.4
Chebyshev(coeffs=[[9.36591,0.949715,-0.222453,0.0261552],[1.63053,0.68977,0.049994,-0.052459],[-0.506614,0.194717,0.0717341,-0.00493418],[-0.180712,0.0214357,0.0282684,0.00933407],[-0.0522958,-0.015186,0.00255371,0.00534806],[-0.00484623,-0.012348,-0.00424387,0.000843361]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -37.44
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -29.80
! PDep reaction: PDepNetwork #32 ! Flux pairs: H(8), CH2CHO(35); CH2CO(28), CH2CHO(35); H(8)+CH2CO(28)(+M)=CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.366e+00 9.497e-01 -2.225e-01 2.616e-02 / CHEB/ 1.631e+00 6.898e-01 4.999e-02 -5.246e-02 / CHEB/ -5.066e-01 1.947e-01 7.173e-02 -4.934e-03 / CHEB/ -1.807e-01 2.144e-02 2.827e-02 9.334e-03 / CHEB/ -5.230e-02 -1.519e-02 2.554e-03 5.348e-03 / CHEB/ -4.846e-03 -1.235e-02 -4.244e-03 8.434e-04 /
1408. CH2CHO(35) ⇔ O(9) + C2H3(29) PDepNetwork #23
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.7-17.3-8.3-3.9
log10(k(10 bar)/[mole,m,s]) -43.7-16.3-7.3-2.9
Chebyshev(coeffs=[[-41.2383,1.99806,-0.00134923,-0.00074752],[40.2981,0.00197433,0.00137182,0.000759468],[-0.18302,-9.23426e-05,-6.36116e-05,-3.47121e-05],[-0.0575327,-8.5165e-05,-5.92575e-05,-3.28814e-05],[-0.00110202,-3.7975e-05,-2.64403e-05,-1.46874e-05],[0.0142778,-6.02143e-06,-4.20875e-06,-2.35284e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 127.40
S298 (cal/mol*K) = 32.48
G298 (kcal/mol) = 117.72
! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), O(9); CH2CHO(35), C2H3(29); CH2CHO(35)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.124e+01 1.998e+00 -1.349e-03 -7.475e-04 / CHEB/ 4.030e+01 1.974e-03 1.372e-03 7.595e-04 / CHEB/ -1.830e-01 -9.234e-05 -6.361e-05 -3.471e-05 / CHEB/ -5.753e-02 -8.516e-05 -5.926e-05 -3.288e-05 / CHEB/ -1.102e-03 -3.798e-05 -2.644e-05 -1.469e-05 / CHEB/ 1.428e-02 -6.021e-06 -4.209e-06 -2.353e-06 /
1415. CH3CHO(36) ⇔ CO(15) + CH4(3) PDepNetwork #24
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-3.3+1.9+4.2
log10(k(10 bar)/[mole,m,s]) -20.7-2.7+2.7+5.1
Chebyshev(coeffs=[[-19.4945,1.13926,-0.262584,0.00462139],[25.9939,0.55183,0.10164,-0.0436061],[-0.697795,0.184493,0.0716881,0.00080018],[-0.311286,0.0363542,0.0291712,0.00963849],[-0.135895,-0.00169382,0.00516918,0.0053794],[-0.0501608,-0.0123296,-0.00159677,0.00220225]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 28.59
G298 (kcal/mol) = -12.92
! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), CO(15); CH3CHO(36), CH4(3); CH3CHO(36)(+M)=CO(15)+CH4(3)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.949e+01 1.139e+00 -2.626e-01 4.621e-03 / CHEB/ 2.599e+01 5.518e-01 1.016e-01 -4.361e-02 / CHEB/ -6.978e-01 1.845e-01 7.169e-02 8.002e-04 / CHEB/ -3.113e-01 3.635e-02 2.917e-02 9.638e-03 / CHEB/ -1.359e-01 -1.694e-03 5.169e-03 5.379e-03 / CHEB/ -5.016e-02 -1.233e-02 -1.597e-03 2.202e-03 /
36772. HCO(17) + CH3(19) ⇔ CH3CHO(36) PDepNetwork #2527
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.5+5.7+5.0
log10(k(10 bar)/[mole,m,s]) +7.4+7.1+6.5+5.9
Chebyshev(coeffs=[[12.3011,1.13926,-0.262584,0.00462139],[-0.934924,0.55183,0.10164,-0.0436061],[-0.596649,0.184493,0.0716881,0.00080018],[-0.247246,0.0363542,0.0291712,0.00963849],[-0.109195,-0.00169382,0.00516918,0.0053794],[-0.040129,-0.0123296,-0.00159677,0.00220225]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -84.89
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -73.90
! PDep reaction: PDepNetwork #2527 ! Flux pairs: HCO(17), CH3CHO(36); CH3(19), CH3CHO(36); HCO(17)+CH3(19)(+M)=CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.230e+01 1.139e+00 -2.626e-01 4.621e-03 / CHEB/ -9.349e-01 5.518e-01 1.016e-01 -4.361e-02 / CHEB/ -5.966e-01 1.845e-01 7.169e-02 8.002e-04 / CHEB/ -2.472e-01 3.635e-02 2.917e-02 9.638e-03 / CHEB/ -1.092e-01 -1.694e-03 5.169e-03 5.379e-03 / CHEB/ -4.013e-02 -1.233e-02 -1.597e-03 2.202e-03 /
1417. CH3CHO(36) ⇔ H(8) + CH2CHO(35) PDepNetwork #24
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.9-12.3-7.1-4.9
log10(k(10 bar)/[mole,m,s]) -30.1-11.4-6.1-3.9
Chebyshev(coeffs=[[-29.4082,1.70271,-0.158953,-0.0499939],[27.2989,0.226403,0.113474,0.0283589],[-1.04258,0.0685276,0.0382419,0.0135129],[-0.412084,-0.000877147,0.00304415,0.00416671],[-0.166502,-0.00547601,-0.00239982,-0.000146686],[-0.0553819,-0.00749559,-0.00368997,-0.000843893]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 94.87
S298 (cal/mol*K) = 26.19
G298 (kcal/mol) = 87.07
! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), H(8); CH3CHO(36), CH2CHO(35); CH3CHO(36)(+M)=H(8)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.941e+01 1.703e+00 -1.590e-01 -4.999e-02 / CHEB/ 2.730e+01 2.264e-01 1.135e-01 2.836e-02 / CHEB/ -1.043e+00 6.853e-02 3.824e-02 1.351e-02 / CHEB/ -4.121e-01 -8.771e-04 3.044e-03 4.167e-03 / CHEB/ -1.665e-01 -5.476e-03 -2.400e-03 -1.467e-04 / CHEB/ -5.538e-02 -7.496e-03 -3.690e-03 -8.439e-04 /
1418. CH3CHO(36) ⇔ H(8) + CH3CO(34) PDepNetwork #24
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.0-5.3+0.4+2.9
log10(k(10 bar)/[mole,m,s]) -23.6-4.5+1.3+3.9
Chebyshev(coeffs=[[-22.2231,1.36615,-0.241436,-0.0218661],[27.4575,0.475797,0.14061,-0.0169764],[-0.538505,0.122133,0.0629227,0.0133736],[-0.264145,0.00970467,0.0153923,0.0100993],[-0.115037,-0.00843316,-0.00102704,0.0028584],[-0.040053,-0.0105795,-0.00373261,0.000321693]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 89.36
S298 (cal/mol*K) = 28.26
G298 (kcal/mol) = 80.94
! PDep reaction: PDepNetwork #24 ! Flux pairs: CH3CHO(36), H(8); CH3CHO(36), CH3CO(34); CH3CHO(36)(+M)=H(8)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.222e+01 1.366e+00 -2.414e-01 -2.187e-02 / CHEB/ 2.746e+01 4.758e-01 1.406e-01 -1.698e-02 / CHEB/ -5.385e-01 1.221e-01 6.292e-02 1.337e-02 / CHEB/ -2.641e-01 9.705e-03 1.539e-02 1.010e-02 / CHEB/ -1.150e-01 -8.433e-03 -1.027e-03 2.858e-03 / CHEB/ -4.005e-02 -1.058e-02 -3.733e-03 3.217e-04 /
1509. O2(157) + 2-BTP(1) ⇔ O2(4) + 2-BTP(1) PDepNetwork #433
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.9+2.2+3.3+3.8
log10(k(10 bar)/[mole,m,s]) -0.9+2.2+3.3+3.8
Chebyshev(coeffs=[[5.63824,-0.000533444,-0.000371221,-0.000206035],[4.36427,0.000102824,7.1537e-05,3.96881e-05],[0.164175,-6.19642e-05,-4.31038e-05,-2.39082e-05],[0.00867214,3.29183e-05,2.29008e-05,1.27041e-05],[-0.0233418,3.1023e-05,2.15868e-05,1.19793e-05],[-0.0209097,2.03812e-05,1.41815e-05,7.86956e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #433 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.638e+00 -5.334e-04 -3.712e-04 -2.060e-04 / CHEB/ 4.364e+00 1.028e-04 7.154e-05 3.969e-05 / CHEB/ 1.642e-01 -6.196e-05 -4.310e-05 -2.391e-05 / CHEB/ 8.672e-03 3.292e-05 2.290e-05 1.270e-05 / CHEB/ -2.334e-02 3.102e-05 2.159e-05 1.198e-05 / CHEB/ -2.091e-02 2.038e-05 1.418e-05 7.870e-06 / DUPLICATE
531. O(9) + HO2(13) ⇔ O2(157) + OH(2) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(43772.1,'m^3/(mol*s)'), n=0.920148, Ea=(-2.95992,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad Exact match found for rate rule [O_rad/NonDe;O_birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -31.10
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -31.02
! Template reaction: Birad_R_Recombination ! Flux pairs: O(9), OH(2); HO2(13), OH(2); ! From training reaction 3 used for O_rad/NonDe;O_birad ! Exact match found for rate rule [O_rad/NonDe;O_birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination O(9)+HO2(13)=O2(157)+OH(2) 4.377214e+10 0.920 -0.707
1357. O2(4) + OH(2) ⇔ O2(157) + OH(2) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+3.8+5.5+6.3
Arrhenius(A=(4.98302e+08,'m^3/(mol*s)'), n=0.0472428, Ea=(95.9276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_N-2R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 22.54
! Template reaction: R_Recombination ! Flux pairs: O2(4), OH(2); OH(2), OH(2); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_N-2R->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+OH(2)=O2(157)+OH(2) 4.983020e+14 0.047 22.927
1427. CH3O(27) ⇔ OH(2) + CH2(T)(18) PDepNetwork #15
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.7-10.6-3.6-0.2
log10(k(10 bar)/[mole,m,s]) -30.7-9.6-2.6+0.8
Chebyshev(coeffs=[[-28.9666,1.99509,-0.00340714,-0.0018838],[31.0048,0.00395626,0.00274368,0.00151415],[-0.127955,0.000402626,0.000281162,0.000156942],[-0.049834,-0.000108155,-7.46871e-05,-4.09248e-05],[0.00234637,-0.000101407,-7.04757e-05,-3.90306e-05],[0.0147117,-5.92725e-05,-4.12463e-05,-2.28915e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 97.40
S298 (cal/mol*K) = 34.61
G298 (kcal/mol) = 87.09
! PDep reaction: PDepNetwork #15 ! Flux pairs: CH3O(27), OH(2); CH3O(27), CH2(T)(18); CH3O(27)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.897e+01 1.995e+00 -3.407e-03 -1.884e-03 / CHEB/ 3.100e+01 3.956e-03 2.744e-03 1.514e-03 / CHEB/ -1.280e-01 4.026e-04 2.812e-04 1.569e-04 / CHEB/ -4.983e-02 -1.082e-04 -7.469e-05 -4.092e-05 / CHEB/ 2.346e-03 -1.014e-04 -7.048e-05 -3.903e-05 / CHEB/ 1.471e-02 -5.927e-05 -4.125e-05 -2.289e-05 /
10215. O(9) + CH3(19) ⇔ CH2OH(33) PDepNetwork #770
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+1.9+1.7+1.6
log10(k(10 bar)/[mole,m,s]) +3.1+2.9+2.7+2.6
Chebyshev(coeffs=[[7.99961,1.99358,-0.00445103,-0.00245711],[-0.27278,0.00548209,0.00379725,0.00209136],[-0.120867,0.000497721,0.000348473,0.000195337],[-0.0278539,-0.000171783,-0.000118457,-6.47526e-05],[0.00324251,-0.000138148,-9.60024e-05,-5.31607e-05],[0.0110573,-7.17737e-05,-4.99702e-05,-2.77557e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -98.69
S298 (cal/mol*K) = -26.50
G298 (kcal/mol) = -90.79
! PDep reaction: PDepNetwork #770 ! Flux pairs: O(9), CH2OH(33); CH3(19), CH2OH(33); O(9)+CH3(19)(+M)=CH2OH(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.000e+00 1.994e+00 -4.451e-03 -2.457e-03 / CHEB/ -2.728e-01 5.482e-03 3.797e-03 2.091e-03 / CHEB/ -1.209e-01 4.977e-04 3.485e-04 1.953e-04 / CHEB/ -2.785e-02 -1.718e-04 -1.185e-04 -6.475e-05 / CHEB/ 3.243e-03 -1.381e-04 -9.600e-05 -5.316e-05 / CHEB/ 1.106e-02 -7.177e-05 -4.997e-05 -2.776e-05 /
1430. CH3CO(34) ⇔ HCO(17) + CH2(T)(18) PDepNetwork #22
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.1-12.2-4.6-0.7
log10(k(10 bar)/[mole,m,s]) -34.1-11.2-3.6+0.3
Chebyshev(coeffs=[[-32.0541,1.99213,-0.00545436,-0.0030038],[33.6518,0.00782976,0.00541337,0.00297227],[0.00192342,-0.000413632,-0.000278085,-0.000145435],[0.0396737,-0.000374959,-0.0002606,-0.000144331],[0.0331295,-0.000169866,-0.000118323,-6.57758e-05],[0.0102852,-3.25106e-05,-2.28905e-05,-1.29484e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.13
S298 (cal/mol*K) = 36.32
G298 (kcal/mol) = 95.31
! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), HCO(17); CH3CO(34), CH2(T)(18); CH3CO(34)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.205e+01 1.992e+00 -5.454e-03 -3.004e-03 / CHEB/ 3.365e+01 7.830e-03 5.413e-03 2.972e-03 / CHEB/ 1.923e-03 -4.136e-04 -2.781e-04 -1.454e-04 / CHEB/ 3.967e-02 -3.750e-04 -2.606e-04 -1.443e-04 / CHEB/ 3.313e-02 -1.699e-04 -1.183e-04 -6.578e-05 / CHEB/ 1.029e-02 -3.251e-05 -2.289e-05 -1.295e-05 /
1431. CH3CO(34) ⇔ O(9) + C2H3(29) PDepNetwork #22
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -49.4-20.5-10.8-5.8
log10(k(10 bar)/[mole,m,s]) -48.4-19.5-9.8-4.8
Chebyshev(coeffs=[[-45.4996,1.99787,-0.0014812,-0.000820792],[42.4997,0.00213193,0.00148152,0.000820366],[0.0833087,-0.000127207,-8.78711e-05,-4.81743e-05],[0.0739352,-0.00010557,-7.34609e-05,-4.07678e-05],[0.0431628,-4.60844e-05,-3.20853e-05,-1.78221e-05],[0.0129085,-8.24312e-06,-5.75507e-06,-3.21131e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 132.91
S298 (cal/mol*K) = 30.42
G298 (kcal/mol) = 123.85
! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), O(9); CH3CO(34), C2H3(29); CH3CO(34)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.550e+01 1.998e+00 -1.481e-03 -8.208e-04 / CHEB/ 4.250e+01 2.132e-03 1.482e-03 8.204e-04 / CHEB/ 8.331e-02 -1.272e-04 -8.787e-05 -4.817e-05 / CHEB/ 7.394e-02 -1.056e-04 -7.346e-05 -4.077e-05 / CHEB/ 4.316e-02 -4.608e-05 -3.209e-05 -1.782e-05 / CHEB/ 1.291e-02 -8.243e-06 -5.755e-06 -3.211e-06 /
1436. CH2CHO(35) ⇔ CO(15) + CH3(19) PDepNetwork #23
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.6+4.2+6.4+7.2
log10(k(10 bar)/[mole,m,s]) -3.6+4.4+6.8+7.9
Chebyshev(coeffs=[[-2.84239,0.413931,-0.0625237,0.00534142],[11.0519,0.665649,-0.0572454,0.00263255],[-0.301499,0.34007,0.010139,-0.00891208],[-0.206133,0.111528,0.0297963,-0.00353096],[-0.0910107,0.0138073,0.0164733,0.00184776],[-0.0272886,-0.00881887,0.00265018,0.00184382]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = 31.71
G298 (kcal/mol) = -3.75
! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), CO(15); CH2CHO(35), CH3(19); CH2CHO(35)(+M)=CO(15)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.842e+00 4.139e-01 -6.252e-02 5.341e-03 / CHEB/ 1.105e+01 6.656e-01 -5.725e-02 2.633e-03 / CHEB/ -3.015e-01 3.401e-01 1.014e-02 -8.912e-03 / CHEB/ -2.061e-01 1.115e-01 2.980e-02 -3.531e-03 / CHEB/ -9.101e-02 1.381e-02 1.647e-02 1.848e-03 / CHEB/ -2.729e-02 -8.819e-03 2.650e-03 1.844e-03 /
1459. H(8) + CH2CO(28) ⇔ HCO(17) + CH2(T)(18) PDepNetwork #32
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.6-3.9+0.6+2.8
log10(k(10 bar)/[mole,m,s]) -17.6-3.9+0.6+2.8
Chebyshev(coeffs=[[-9.86309,-0.00744554,-0.00515575,-0.00283819],[20.1156,0.00756368,0.00522835,0.00286971],[-0.11867,-0.00034678,-0.000231565,-0.000119617],[-0.0509698,-0.000335233,-0.000232958,-0.000128992],[-0.0200414,-0.000149566,-0.000104204,-5.79473e-05],[-0.00865435,-2.29909e-05,-1.62708e-05,-9.2789e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 63.18
S298 (cal/mol*K) = 12.73
G298 (kcal/mol) = 59.38
! PDep reaction: PDepNetwork #32 ! Flux pairs: CH2CO(28), HCO(17); H(8), CH2(T)(18); H(8)+CH2CO(28)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.863e+00 -7.446e-03 -5.156e-03 -2.838e-03 / CHEB/ 2.012e+01 7.564e-03 5.228e-03 2.870e-03 / CHEB/ -1.187e-01 -3.468e-04 -2.316e-04 -1.196e-04 / CHEB/ -5.097e-02 -3.352e-04 -2.330e-04 -1.290e-04 / CHEB/ -2.004e-02 -1.496e-04 -1.042e-04 -5.795e-05 / CHEB/ -8.654e-03 -2.299e-05 -1.627e-05 -9.279e-06 /
1478. CO(15) + CH3(19) ⇔ HCO(17) + CH2(T)(18) PDepNetwork #87
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.6-12.7-5.6-2.1
log10(k(10 bar)/[mole,m,s]) -33.6-12.7-5.6-2.1
Chebyshev(coeffs=[[-24.7428,-0.00782689,-0.00542115,-0.00298551],[30.6623,0.00784797,0.00542618,0.00297951],[0.0549021,-0.00041093,-0.000276191,-0.000144371],[0.0135077,-0.000373163,-0.000259358,-0.000143649],[0.00174284,-0.000166351,-0.000115886,-6.44318e-05],[-0.00115283,-2.87556e-05,-2.0281e-05,-1.15033e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 94.92
S298 (cal/mol*K) = 6.67
G298 (kcal/mol) = 92.93
! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), HCO(17); CH3(19), CH2(T)(18); CO(15)+CH3(19)(+M)=HCO(17)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.474e+01 -7.827e-03 -5.421e-03 -2.986e-03 / CHEB/ 3.066e+01 7.848e-03 5.426e-03 2.980e-03 / CHEB/ 5.490e-02 -4.109e-04 -2.762e-04 -1.444e-04 / CHEB/ 1.351e-02 -3.732e-04 -2.594e-04 -1.436e-04 / CHEB/ 1.743e-03 -1.664e-04 -1.159e-04 -6.443e-05 / CHEB/ -1.153e-03 -2.876e-05 -2.028e-05 -1.150e-05 /
1479. CO(15) + CH3(19) ⇔ O(9) + C2H3(29) PDepNetwork #87
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -47.7-20.7-11.7-7.1
log10(k(10 bar)/[mole,m,s]) -47.7-20.7-11.7-7.1
Chebyshev(coeffs=[[-37.9939,-0.00212168,-0.00147504,-0.000817378],[39.4996,0.00213628,0.00148455,0.000822054],[0.130652,-0.000126471,-8.73576e-05,-4.78881e-05],[0.0450363,-0.000105034,-7.3088e-05,-4.05612e-05],[0.0105455,-4.52536e-05,-3.15075e-05,-1.75018e-05],[0.00114875,-7.45162e-06,-5.20434e-06,-2.9057e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 121.70
S298 (cal/mol*K) = 0.77
G298 (kcal/mol) = 121.47
! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), C2H3(29); CH3(19), O(9); CO(15)+CH3(19)(+M)=O(9)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.799e+01 -2.122e-03 -1.475e-03 -8.174e-04 / CHEB/ 3.950e+01 2.136e-03 1.485e-03 8.221e-04 / CHEB/ 1.307e-01 -1.265e-04 -8.736e-05 -4.789e-05 / CHEB/ 4.504e-02 -1.050e-04 -7.309e-05 -4.056e-05 / CHEB/ 1.055e-02 -4.525e-05 -3.151e-05 -1.750e-05 / CHEB/ 1.149e-03 -7.452e-06 -5.204e-06 -2.906e-06 /
1488. CO(15) + CH4(3) ⇔ H(8) + CH2CHO(35) PDepNetwork #126
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.1-19.6-13.0-9.9
log10(k(10 bar)/[mole,m,s]) -40.3-19.6-13.1-9.9
Chebyshev(coeffs=[[-31.7815,-0.227932,-0.124852,-0.0420312],[30.2192,0.224848,0.118241,0.0350458],[-0.355227,0.0309008,0.0204821,0.0102814],[-0.144105,-0.019645,-0.0083687,-0.000559189],[-0.0630317,-0.00800834,-0.00506533,-0.00224903],[-0.0310649,-0.00423767,-0.00262967,-0.00119354]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 99.27
S298 (cal/mol*K) = -2.40
G298 (kcal/mol) = 99.99
! PDep reaction: PDepNetwork #126 ! Flux pairs: CO(15), CH2CHO(35); CH4(3), H(8); CO(15)+CH4(3)(+M)=H(8)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.178e+01 -2.279e-01 -1.249e-01 -4.203e-02 / CHEB/ 3.022e+01 2.248e-01 1.182e-01 3.505e-02 / CHEB/ -3.552e-01 3.090e-02 2.048e-02 1.028e-02 / CHEB/ -1.441e-01 -1.965e-02 -8.369e-03 -5.592e-04 / CHEB/ -6.303e-02 -8.008e-03 -5.065e-03 -2.249e-03 / CHEB/ -3.106e-02 -4.238e-03 -2.630e-03 -1.194e-03 /
1489. CO(15) + CH4(3) ⇔ H(8) + CH3CO(34) PDepNetwork #126
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.2-13.3-6.2-2.6
log10(k(10 bar)/[mole,m,s]) -34.5-13.3-6.2-2.6
Chebyshev(coeffs=[[-25.448,-0.464967,-0.191321,-0.0269249],[30.7427,0.468209,0.1694,0.00585222],[0.196427,0.0444991,0.039577,0.0198542],[0.0101806,-0.0316885,-0.00734045,0.00484447],[-0.0060935,-0.0160339,-0.00912087,-0.0023539],[-0.0105041,-0.00632087,-0.00418375,-0.0019545]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 93.76
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = 93.86
! PDep reaction: PDepNetwork #126 ! Flux pairs: CO(15), CH3CO(34); CH4(3), H(8); CO(15)+CH4(3)(+M)=H(8)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.545e+01 -4.650e-01 -1.913e-01 -2.692e-02 / CHEB/ 3.074e+01 4.682e-01 1.694e-01 5.852e-03 / CHEB/ 1.964e-01 4.450e-02 3.958e-02 1.985e-02 / CHEB/ 1.018e-02 -3.169e-02 -7.340e-03 4.844e-03 / CHEB/ -6.093e-03 -1.603e-02 -9.121e-03 -2.354e-03 / CHEB/ -1.050e-02 -6.321e-03 -4.184e-03 -1.955e-03 /
4246. HBR(92) + CF3CCH(84) ⇔ 2-BTP(1) PDepNetwork #507
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.2-4.9-1.3+0.4
log10(k(10 bar)/[mole,m,s]) -16.2-4.9-1.2+0.5
Chebyshev(coeffs=[[-8.76622,0.120454,-0.0312084,0.00330402],[16.2778,0.226819,-0.0574331,0.00546726],[-0.165124,0.189014,-0.0443437,0.00260991],[-0.125481,0.138677,-0.0277172,-0.00064304],[-0.0849878,0.0886378,-0.0125348,-0.00301439],[-0.0509177,0.0484505,-0.00214354,-0.00387905]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.80
S298 (cal/mol*K) = -34.48
G298 (kcal/mol) = -22.52
! PDep reaction: PDepNetwork #507 ! Flux pairs: HBR(92), 2-BTP(1); CF3CCH(84), 2-BTP(1); HBR(92)+CF3CCH(84)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.766e+00 1.205e-01 -3.121e-02 3.304e-03 / CHEB/ 1.628e+01 2.268e-01 -5.743e-02 5.467e-03 / CHEB/ -1.651e-01 1.890e-01 -4.434e-02 2.610e-03 / CHEB/ -1.255e-01 1.387e-01 -2.772e-02 -6.430e-04 / CHEB/ -8.499e-02 8.864e-02 -1.253e-02 -3.014e-03 / CHEB/ -5.092e-02 4.845e-02 -2.144e-03 -3.879e-03 /
1446. S(132) ⇔ HBR(92) + CF3CCH(84) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+6.7+8.1+8.6
log10(k(10 bar)/[mole,m,s]) +2.5+6.8+8.4+9.1
Chebyshev(coeffs=[[3.32033,0.280629,-0.0665146,-0.0070068],[5.36479,0.539679,-0.0876529,-0.00162177],[0.235472,0.397963,-0.0401063,-0.00298369],[-0.155586,0.222039,-0.00561818,-0.00768584],[-0.0845635,0.0859288,0.0105072,-0.00872427],[-0.0419466,0.0165881,0.0148719,-0.0051436]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -41.69
S298 (cal/mol*K) = 29.37
G298 (kcal/mol) = -50.44
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), HBR(92); S(132), CF3CCH(84); S(132)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.320e+00 2.806e-01 -6.651e-02 -7.007e-03 / CHEB/ 5.365e+00 5.397e-01 -8.765e-02 -1.622e-03 / CHEB/ 2.355e-01 3.980e-01 -4.011e-02 -2.984e-03 / CHEB/ -1.556e-01 2.220e-01 -5.618e-03 -7.686e-03 / CHEB/ -8.456e-02 8.593e-02 1.051e-02 -8.724e-03 / CHEB/ -4.195e-02 1.659e-02 1.487e-02 -5.144e-03 /
1501. O2(157) ⇔ O2(4) PDepNetwork #430
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.4+9.4+9.4
log10(k(10 bar)/[mole,m,s]) +10.2+10.2+10.2+10.2
Chebyshev(coeffs=[[9.20925,1.54153,-0.241631,-0.0716731],[0.00552776,0.0814494,0.0312611,-0.00161054],[-0.0861341,0.0584081,0.0219757,-0.00152252],[0.0279863,-0.0248042,-0.00694431,0.0029822],[-0.00643757,0.0044283,0.00142169,-0.000231342],[-0.0272905,0.0196655,0.00685704,-0.00101539]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #430 ! Flux pairs: O2(157), O2(4); O2(157)(+M)=O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.209e+00 1.542e+00 -2.416e-01 -7.167e-02 / CHEB/ 5.528e-03 8.145e-02 3.126e-02 -1.611e-03 / CHEB/ -8.613e-02 5.841e-02 2.198e-02 -1.523e-03 / CHEB/ 2.799e-02 -2.480e-02 -6.944e-03 2.982e-03 / CHEB/ -6.438e-03 4.428e-03 1.422e-03 -2.313e-04 / CHEB/ -2.729e-02 1.967e-02 6.857e-03 -1.015e-03 /
1526. O2(157) + 2-BTP(1) ⇔ O2(4) + 2-BTP(1) PDepNetwork #432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.4+3.3+4.3+4.8
log10(k(10 bar)/[mole,m,s]) +0.4+3.3+4.3+4.8
Chebyshev(coeffs=[[6.86848,-0.021834,-0.0149694,-0.00810346],[4.07463,0.0191116,0.0130246,0.00697834],[0.134519,0.000942181,0.000702818,0.000432852],[-0.00469538,0.000286589,0.000201805,0.000114213],[-0.0228066,2.3249e-05,1.76102e-05,1.10819e-05],[-0.0169151,-3.00185e-05,-2.05145e-05,-1.10418e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), 2-BTP(1); O2(157), O2(4); O2(157)+2-BTP(1)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.868e+00 -2.183e-02 -1.497e-02 -8.103e-03 / CHEB/ 4.075e+00 1.911e-02 1.302e-02 6.978e-03 / CHEB/ 1.345e-01 9.422e-04 7.028e-04 4.329e-04 / CHEB/ -4.695e-03 2.866e-04 2.018e-04 1.142e-04 / CHEB/ -2.281e-02 2.325e-05 1.761e-05 1.108e-05 / CHEB/ -1.692e-02 -3.002e-05 -2.051e-05 -1.104e-05 / DUPLICATE
1552. O2(4) + CH3(19) ⇔ HO2(13) + CH2(S)(25) PDepNetwork #243
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.8-10.5-4.9-2.0
log10(k(10 bar)/[mole,m,s]) -26.8-10.5-4.9-2.0
Chebyshev(coeffs=[[-18.4195,-0.000326629,-0.000227307,-0.000126167],[23.8527,0.000322764,0.000224599,0.000124646],[0.275254,-2.4869e-05,-1.72906e-05,-9.58242e-06],[0.0743494,-1.03183e-05,-7.18121e-06,-3.98641e-06],[0.0190202,1.19591e-05,8.31968e-06,4.6152e-06],[0.0108374,-1.40497e-05,-9.7768e-06,-5.42602e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 70.42
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = 69.06
! PDep reaction: PDepNetwork #243 ! Flux pairs: CH3(19), CH2(S)(25); O2(4), HO2(13); O2(4)+CH3(19)(+M)=HO2(13)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.842e+01 -3.266e-04 -2.273e-04 -1.262e-04 / CHEB/ 2.385e+01 3.228e-04 2.246e-04 1.246e-04 / CHEB/ 2.753e-01 -2.487e-05 -1.729e-05 -9.582e-06 / CHEB/ 7.435e-02 -1.032e-05 -7.181e-06 -3.986e-06 / CHEB/ 1.902e-02 1.196e-05 8.320e-06 4.615e-06 / CHEB/ 1.084e-02 -1.405e-05 -9.777e-06 -5.426e-06 /
306. BR(90) + H(8) ⇔ HBR(92) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+4.8+4.3+3.9
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.3+4.9
ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92
! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(8), HBR(92); BR(90)+H(8)+M=HBR(92)+M 4.780e+21 -1.963 0.511
1559. BR(90) + HO2(13) ⇔ O2(4) + HBR(92) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(8.69e+09,'cm^3/(mol*s)'), n=1, Ea=(468,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] family: H_Abstraction""")
H298 (kcal/mol) = -38.24
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -38.22
! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); HO2(13), O2(4); ! Matched reaction 3189 Br-2 + HO2-4 <=> BrH-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction BR(90)+HO2(13)=O2(4)+HBR(92) 8.690000e+09 1.000 0.468
1504. CF3CCH(84) ⇔ CF3(45) + C2H(22) PDepNetwork #431
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.5-12.2-3.1+1.5
log10(k(10 bar)/[mole,m,s]) -38.5-11.8-2.6+2.0
Chebyshev(coeffs=[[-35.035,0.36926,-0.0108247,-0.00226825],[39.0312,0.575452,-0.0375687,-0.00540096],[0.0249041,0.225342,-0.0589561,-0.0017332],[0.156069,-0.0494887,-0.0450688,0.00887793],[0.0505411,-0.112198,-0.0048104,0.0147524],[-0.0192952,-0.0312448,0.0185149,0.0041819]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 123.99
S298 (cal/mol*K) = 42.00
G298 (kcal/mol) = 111.48
! PDep reaction: PDepNetwork #431 ! Flux pairs: CF3CCH(84), CF3(45); CF3CCH(84), C2H(22); CF3CCH(84)(+M)=CF3(45)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.503e+01 3.693e-01 -1.082e-02 -2.268e-03 / CHEB/ 3.903e+01 5.755e-01 -3.757e-02 -5.401e-03 / CHEB/ 2.490e-02 2.253e-01 -5.896e-02 -1.733e-03 / CHEB/ 1.561e-01 -4.949e-02 -4.507e-02 8.878e-03 / CHEB/ 5.054e-02 -1.122e-01 -4.810e-03 1.475e-02 / CHEB/ -1.930e-02 -3.124e-02 1.851e-02 4.182e-03 /
438. BR(90) + S(186) ⇔ S(137) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.6+6.7
Arrhenius(A=(8e+06,'m^3/(mol*s)'), n=4.02118e-08, Ea=(8.51761,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br""")
H298 (kcal/mol) = -6.49
S298 (cal/mol*K) = -27.09
G298 (kcal/mol) = 1.58
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(186), S(137); BR(90), S(137); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br BR(90)+S(186)=S(137) 8.000000e+12 0.000 2.036
1819. HBR(92) + CH3(19) ⇔ BR(90) + CH4(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.39e+12,'cm^3/(mol*s)'), n=0, Ea=(-143,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHNNN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] family: H_Abstraction""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -15.32
! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); HBR(92), BR(90); ! Matched reaction 3185 CH3-2 + BrH <=> CH4-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_1C-u0_N-3BrN->N] ! family: H_Abstraction HBR(92)+CH3(19)=BR(90)+CH4(3) 1.390000e+12 0.000 -0.143
1779. S(186) ⇔ S(730) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+9.3+10.2+10.7
Arrhenius(A=(8.52e+08,'s^-1'), n=0.89, Ea=(43.6383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Exocyclic Ea raised from 43.5 to 43.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.13
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = 13.36
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(186), S(730); ! Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic ! Ea raised from 43.5 to 43.6 kJ/mol to match endothermicity of reaction. S(186)=S(730) 8.520000e+08 0.890 10.430
1773. S(724) ⇔ S(186) 1,2_shiftC
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+4.0+7.0+8.5
Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] Euclidian distance = 0 family: 1,2_shiftC""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -3.42
! Template reaction: 1,2_shiftC ! Flux pairs: S(724), S(186); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(724)=S(186) 1.330000e+08 1.360 37.600
1839. S(724) ⇔ S(730) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+9.3+10.2+10.7
Arrhenius(A=(8.52e+08,'s^-1'), n=0.89, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] Euclidian distance = 0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 8.09
S298 (cal/mol*K) = -6.20
G298 (kcal/mol) = 9.94
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(724), S(730); ! From training reaction 340 used for R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H ! Exact match found for rate rule [R4_S_D;doublebond_intra_2H_secNd;radadd_intra_cs2H] ! Euclidian distance = 0 ! family: Intra_R_Add_Exocyclic S(724)=S(730) 8.520000e+08 0.890 10.400
1862. BR(90) + S(774) ⇔ S(724) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.7+6.9+7.0
Arrhenius(A=(1.6e+07,'m^3/(mol*s)'), n=4.02118e-08, Ea=(9.1691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_Ext-1C-R_3BrO-u1_3BrO->Br Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 0.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(774), S(724); BR(90), S(724); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_N-3BrFOS->F_1CS->C_2CS->C_N-3BrOS->S_Sp-2C=1C_ ! Ext-1C-R_3BrO-u1_3BrO->Br ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(774)=S(724) 1.600000e+13 0.000 2.191
366. 2-BTP(1) ⇔ CF3(45) + S(129) PDepNetwork #1
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.8-5.7+1.3+4.4
log10(k(10 bar)/[mole,m,s]) -27.8-5.6+1.5+4.9
Chebyshev(coeffs=[[-25.2286,0.31366,-0.0591805,0.00539861],[32.1132,0.545651,-0.0957962,0.00445853],[-0.506163,0.366179,-0.0513409,-0.00493659],[-0.254506,0.190847,-0.0116368,-0.00990804],[-0.118901,0.0769002,0.0110157,-0.00975407],[-0.0545413,0.0226749,0.0176836,-0.00688794]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.55
S298 (cal/mol*K) = 44.83
G298 (kcal/mol) = 89.19
! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), CF3(45); 2-BTP(1), S(129); 2-BTP(1)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.523e+01 3.137e-01 -5.918e-02 5.399e-03 / CHEB/ 3.211e+01 5.457e-01 -9.580e-02 4.459e-03 / CHEB/ -5.062e-01 3.662e-01 -5.134e-02 -4.937e-03 / CHEB/ -2.545e-01 1.908e-01 -1.164e-02 -9.908e-03 / CHEB/ -1.189e-01 7.690e-02 1.102e-02 -9.754e-03 / CHEB/ -5.454e-02 2.267e-02 1.768e-02 -6.888e-03 /
1442. S(132) ⇔ CF3(45) + S(129) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+5.3+7.5+8.5
log10(k(10 bar)/[mole,m,s]) -1.7+5.5+7.9+9.2
Chebyshev(coeffs=[[-0.881282,0.448159,-0.0752526,0.00120294],[9.95752,0.728729,-0.0846893,-0.00886402],[-0.0510602,0.413744,-0.0185013,-0.014104],[-0.0930459,0.158258,0.0116008,-0.0103644],[-0.00359052,0.0320918,0.0191838,-0.0060069],[-0.0132191,-0.00463989,0.0184977,-0.00282139]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 39.72
G298 (kcal/mol) = 16.23
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), CF3(45); S(132), S(129); S(132)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.813e-01 4.482e-01 -7.525e-02 1.203e-03 / CHEB/ 9.958e+00 7.287e-01 -8.469e-02 -8.864e-03 / CHEB/ -5.106e-02 4.137e-01 -1.850e-02 -1.410e-02 / CHEB/ -9.305e-02 1.583e-01 1.160e-02 -1.036e-02 / CHEB/ -3.591e-03 3.209e-02 1.918e-02 -6.007e-03 / CHEB/ -1.322e-02 -4.640e-03 1.850e-02 -2.821e-03 /
420. S(136) ⇔ S(172) Birad_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+10.9+11.0+11.0
Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")
H298 (kcal/mol) = -58.03
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = -52.04
! Template reaction: Birad_recombination ! Flux pairs: S(136), S(172); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(136)=S(172) 1.620000e+12 -0.305 1.980
2453. O2(4) + S(164) ⇔ O2(4) + 2-BTP(1) PDepNetwork #457
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+6.1+6.0+5.9
log10(k(10 bar)/[mole,m,s]) +5.9+6.1+6.0+5.9
Chebyshev(coeffs=[[11.814,-0.0181133,-0.0124621,-0.00678644],[0.214123,0.0161338,0.0110496,0.00597066],[-0.106731,0.000926735,0.000677056,0.000404996],[-0.0771129,0.000165649,0.000116915,6.64133e-05],[-0.0359215,-0.000123805,-8.49188e-05,-4.60015e-05],[-0.0100024,-0.00015161,-0.000105012,-5.7833e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51
! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.181e+01 -1.811e-02 -1.246e-02 -6.786e-03 / CHEB/ 2.141e-01 1.613e-02 1.105e-02 5.971e-03 / CHEB/ -1.067e-01 9.267e-04 6.771e-04 4.050e-04 / CHEB/ -7.711e-02 1.656e-04 1.169e-04 6.641e-05 / CHEB/ -3.592e-02 -1.238e-04 -8.492e-05 -4.600e-05 / CHEB/ -1.000e-02 -1.516e-04 -1.050e-04 -5.783e-05 / DUPLICATE
422. 2-BTP(1) + S(164) ⇔ S(136) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+2.8+3.6+4.1
Arrhenius(A=(9.25e-06,'m^3/(mol*s)'), n=2.89, Ea=(15.9462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R""")
H298 (kcal/mol) = -27.46
S298 (cal/mol*K) = -34.81
G298 (kcal/mol) = -17.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(136); S(164), S(136); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Sp-5R!H-4R!H_Ext-2R!H-R_N-6R!H-inRing_Ext-4R!H-R 2-BTP(1)+S(164)=S(136) 9.250000e+00 2.890 3.811
425. S(164) + S(164) ⇔ S(136) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.7+6.7
Arrhenius(A=(1.4099e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")
H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -47.01
G298 (kcal/mol) = -69.59
! Template reaction: R_Recombination ! Flux pairs: S(164), S(136); S(164), S(136); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(136) 1.409895e+13 -0.127 0.000
439. 2-BTP(1) + S(164) ⇔ S(137) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.1+4.0+4.7
Arrhenius(A=(6.00479e-10,'m^3/(mol*s)'), n=4.31602, Ea=(12.8232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3227689216908587, var=2.693397796929783, Tref=1000.0, N=134, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R""")
H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE
443. S(164) + S(164) ⇔ S(137) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(2.81979e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")
H298 (kcal/mol) = -82.95
S298 (cal/mol*K) = -50.01
G298 (kcal/mol) = -68.05
! Template reaction: R_Recombination ! Flux pairs: S(164), S(137); S(164), S(137); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(164)=S(137) 2.819790e+13 -0.127 0.000
2452. O2(4) + S(164) ⇔ O2(157) + 2-BTP(1) PDepNetwork #457
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+6.3+6.1+5.9
log10(k(10 bar)/[mole,m,s]) +6.3+6.3+6.1+5.9
Chebyshev(coeffs=[[12.1545,-0.018233,-0.0125443,-0.00683106],[-0.103744,0.016081,0.0110124,0.00594955],[-0.216166,0.000954597,0.000696065,0.000415198],[-0.106115,0.000209959,0.000147564,8.32544e-05],[-0.0451887,-9.16861e-05,-6.26179e-05,-3.36701e-05],[-0.0143549,-0.000138051,-9.55522e-05,-5.25607e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -29.96
! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.215e+01 -1.823e-02 -1.254e-02 -6.831e-03 / CHEB/ -1.037e-01 1.608e-02 1.101e-02 5.950e-03 / CHEB/ -2.162e-01 9.546e-04 6.961e-04 4.152e-04 / CHEB/ -1.061e-01 2.100e-04 1.476e-04 8.325e-05 / CHEB/ -4.519e-02 -9.169e-05 -6.262e-05 -3.367e-05 / CHEB/ -1.435e-02 -1.381e-04 -9.555e-05 -5.256e-05 / DUPLICATE
1613. CF3CCH(84) + 2-BTP(1) ⇔ CF3CCH(84) + S(164) PDepNetwork #442
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.9-6.1-1.3+1.1
log10(k(10 bar)/[mole,m,s]) -19.9-6.1-1.3+1.1
Chebyshev(coeffs=[[-11.8219,-0.0247149,-0.0169621,-0.00919843],[20.0616,0.0170636,0.011613,0.00620738],[0.25685,0.000868054,0.000641957,0.000390633],[0.0506362,0.000615487,0.000425618,0.000233803],[0.00665764,0.000367899,0.00025519,0.000140876],[-0.00288662,0.000218606,0.000151714,8.38267e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #442 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.182e+01 -2.471e-02 -1.696e-02 -9.198e-03 / CHEB/ 2.006e+01 1.706e-02 1.161e-02 6.207e-03 / CHEB/ 2.569e-01 8.681e-04 6.420e-04 3.906e-04 / CHEB/ 5.064e-02 6.155e-04 4.256e-04 2.338e-04 / CHEB/ 6.658e-03 3.679e-04 2.552e-04 1.409e-04 / CHEB/ -2.887e-03 2.186e-04 1.517e-04 8.383e-05 / DUPLICATE
1655. CF3CCH(84) + 2-BTP(1) ⇔ CF3CCH(84) + S(164) PDepNetwork #441
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-6.3-1.5+0.9
log10(k(10 bar)/[mole,m,s]) -20.1-6.3-1.5+0.9
Chebyshev(coeffs=[[-12.0278,-0.0209227,-0.0143868,-0.0078271],[20.0941,0.0153001,0.0104501,0.00562031],[0.242233,0.000781393,0.000574168,0.000346273],[0.0504943,0.000472707,0.000328311,0.000181656],[-0.00232177,0.000320118,0.000222217,0.00012283],[-0.0161901,0.000211176,0.000146607,8.10504e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #441 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.203e+01 -2.092e-02 -1.439e-02 -7.827e-03 / CHEB/ 2.009e+01 1.530e-02 1.045e-02 5.620e-03 / CHEB/ 2.422e-01 7.814e-04 5.742e-04 3.463e-04 / CHEB/ 5.049e-02 4.727e-04 3.283e-04 1.817e-04 / CHEB/ -2.322e-03 3.201e-04 2.222e-04 1.228e-04 / CHEB/ -1.619e-02 2.112e-04 1.466e-04 8.105e-05 / DUPLICATE
1694. CF3CCH(84) + 2-BTP(1) ⇔ CF3CCH(84) + S(164) PDepNetwork #440
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.4-5.2-0.3+2.2
log10(k(10 bar)/[mole,m,s]) -19.4-5.2-0.3+2.2
Chebyshev(coeffs=[[-11.3048,-0.0249126,-0.0170966,-0.00927032],[20.7049,0.0170091,0.0115752,0.00618654],[0.249984,0.00105901,0.000772959,0.000461622],[0.0462571,0.000828713,0.000572754,0.000314326],[-0.00705744,0.000529957,0.000367327,0.00020253],[-0.0184092,0.000323198,0.000224218,0.000123811]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #440 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.130e+01 -2.491e-02 -1.710e-02 -9.270e-03 / CHEB/ 2.070e+01 1.701e-02 1.158e-02 6.187e-03 / CHEB/ 2.500e-01 1.059e-03 7.730e-04 4.616e-04 / CHEB/ 4.626e-02 8.287e-04 5.728e-04 3.143e-04 / CHEB/ -7.057e-03 5.300e-04 3.673e-04 2.025e-04 / CHEB/ -1.841e-02 3.232e-04 2.242e-04 1.238e-04 / DUPLICATE
1732. CF3CCH(84) + 2-BTP(1) ⇔ CF3CCH(84) + S(164) PDepNetwork #439
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-6.0-1.1+1.4
log10(k(10 bar)/[mole,m,s]) -20.3-6.0-1.1+1.4
Chebyshev(coeffs=[[-12.1551,-0.0254029,-0.0174315,-0.00945045],[20.7659,0.016798,0.0114238,0.00609834],[0.267039,0.000712961,0.000534366,0.000331218],[0.0781778,0.000567113,0.000391428,0.000214346],[0.0180081,0.000353298,0.000244747,0.000134821],[-0.00223371,0.000218327,0.000151322,8.34275e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #439 ! Flux pairs: 2-BTP(1), S(164); CF3CCH(84), CF3CCH(84); CF3CCH(84)+2-BTP(1)(+M)=CF3CCH(84)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.216e+01 -2.540e-02 -1.743e-02 -9.450e-03 / CHEB/ 2.077e+01 1.680e-02 1.142e-02 6.098e-03 / CHEB/ 2.670e-01 7.130e-04 5.344e-04 3.312e-04 / CHEB/ 7.818e-02 5.671e-04 3.914e-04 2.143e-04 / CHEB/ 1.801e-02 3.533e-04 2.447e-04 1.348e-04 / CHEB/ -2.234e-03 2.183e-04 1.513e-04 8.343e-05 / DUPLICATE
1981. S(164) ⇔ 2-BTP(1) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+7.8+7.8+7.7
log10(k(10 bar)/[mole,m,s]) +7.8+7.8+7.8+7.8
Chebyshev(coeffs=[[7.70271,0.153208,-0.0846945,0.0368898],[-0.101825,0.145503,-0.0628541,0.0190866],[-0.0692378,0.0918863,-0.031375,0.00546949],[-0.0523679,0.0665598,-0.0193822,0.00173355],[-0.0390566,0.0480223,-0.0121916,0.000198132],[-0.0273021,0.0325226,-0.00708884,-0.000521991]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), 2-BTP(1); S(164)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.703e+00 1.532e-01 -8.469e-02 3.689e-02 / CHEB/ -1.018e-01 1.455e-01 -6.285e-02 1.909e-02 / CHEB/ -6.924e-02 9.189e-02 -3.138e-02 5.469e-03 / CHEB/ -5.237e-02 6.656e-02 -1.938e-02 1.734e-03 / CHEB/ -3.906e-02 4.802e-02 -1.219e-02 1.981e-04 / CHEB/ -2.730e-02 3.252e-02 -7.089e-03 -5.220e-04 /
1985. S(164) ⇔ S(132) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.2+0.9+2.9+3.7
log10(k(10 bar)/[mole,m,s]) -5.2+0.8+3.0+4.0
Chebyshev(coeffs=[[-4.23679,0.21245,-0.170298,0.0139207],[8.09575,0.483658,-0.0819316,0.0308761],[0.214452,0.302964,-0.0635969,0.00521627],[-0.128255,0.194194,-0.0303595,-0.0017269],[-0.124034,0.0994074,-0.00943086,-0.00664743],[-0.0875779,0.0365329,0.0042674,-0.00610907]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 18.34
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 20.46
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), S(132); S(164)(+M)=S(132)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.237e+00 2.124e-01 -1.703e-01 1.392e-02 / CHEB/ 8.096e+00 4.837e-01 -8.193e-02 3.088e-02 / CHEB/ 2.145e-01 3.030e-01 -6.360e-02 5.216e-03 / CHEB/ -1.283e-01 1.942e-01 -3.036e-02 -1.727e-03 / CHEB/ -1.240e-01 9.941e-02 -9.431e-03 -6.647e-03 / CHEB/ -8.758e-02 3.653e-02 4.267e-03 -6.109e-03 /
1986. S(164) ⇔ CF3(45) + S(129) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.3+1.3+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -10.3+0.5+4.1+5.9
Chebyshev(coeffs=[[-8.06645,-1.47048,-0.137589,0.0398519],[15.1696,0.768304,-0.140084,0.0163574],[-0.137141,0.451384,-0.0617211,-0.00610822],[-0.132707,0.199738,-0.0140405,-0.0113732],[-0.095597,0.0655022,0.00867519,-0.00951147],[-0.069421,0.0167075,0.0135601,-0.00553295]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 46.41
S298 (cal/mol*K) = 32.63
G298 (kcal/mol) = 36.69
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), CF3(45); S(164), S(129); S(164)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.066e+00 -1.470e+00 -1.376e-01 3.985e-02 / CHEB/ 1.517e+01 7.683e-01 -1.401e-01 1.636e-02 / CHEB/ -1.371e-01 4.514e-01 -6.172e-02 -6.108e-03 / CHEB/ -1.327e-01 1.997e-01 -1.404e-02 -1.137e-02 / CHEB/ -9.560e-02 6.550e-02 8.675e-03 -9.511e-03 / CHEB/ -6.942e-02 1.671e-02 1.356e-02 -5.533e-03 /
1987. S(164) ⇔ HBR(92) + CF3CCH(84) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.4+3.0+5.5+6.5
log10(k(10 bar)/[mole,m,s]) -5.4+1.9+4.6+5.8
Chebyshev(coeffs=[[-3.20855,-1.68576,-0.11733,0.0392181],[9.98282,0.438088,-0.119106,0.0218157],[0.202047,0.309408,-0.0656942,0.00401623],[-0.0925702,0.193259,-0.029382,-0.00328846],[-0.135937,0.0974301,-0.0046499,-0.00588898],[-0.097516,0.0340781,0.00771929,-0.00532589]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -23.35
S298 (cal/mol*K) = 22.28
G298 (kcal/mol) = -29.98
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), HBR(92); S(164), CF3CCH(84); S(164)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.209e+00 -1.686e+00 -1.173e-01 3.922e-02 / CHEB/ 9.983e+00 4.381e-01 -1.191e-01 2.182e-02 / CHEB/ 2.020e-01 3.094e-01 -6.569e-02 4.016e-03 / CHEB/ -9.257e-02 1.933e-01 -2.938e-02 -3.288e-03 / CHEB/ -1.359e-01 9.743e-02 -4.650e-03 -5.889e-03 / CHEB/ -9.752e-02 3.408e-02 7.719e-03 -5.326e-03 /
2001. 2-BTP(1) + S(164) ⇔ S(137) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.1+4.0+4.7
Arrhenius(A=(6.00479e-10,'m^3/(mol*s)'), n=4.31602, Ea=(12.8232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3227689216908587, var=2.693397796929783, Tref=1000.0, N=134, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R""")
H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_N-Sp-2R!H#1R!H_Sp-4R!H-3R_Ext-1R!H-R_N-6R!H-inRing_Ext-1R!H-R 2-BTP(1)+S(164)=S(137) 6.004790e-04 4.316 3.065 DUPLICATE
2002. 2-BTP(1) + S(164) ⇔ S(137) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.5+4.9
Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(16.5565,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")
H298 (kcal/mol) = -26.81
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -15.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(137); S(164), S(137); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(164)=S(137) 2.520000e+03 2.410 3.957 DUPLICATE
2020. CH2O(20) + 2-BTP(1) ⇔ CH2O(20) + S(164) PDepNetwork #285
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.6-8.5-3.0-0.2
log10(k(10 bar)/[mole,m,s]) -24.6-8.5-3.0-0.2
Chebyshev(coeffs=[[-16.1971,-0.00872581,-0.00604412,-0.00332891],[23.402,0.00442618,0.00305588,0.00167391],[0.278165,0.000861182,0.000597716,0.000330301],[0.0635651,0.000148421,0.000104124,5.85558e-05],[0.00977224,0.000124486,8.65641e-05,4.79854e-05],[-0.00464593,0.00010649,7.38701e-05,4.07842e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #285 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.620e+01 -8.726e-03 -6.044e-03 -3.329e-03 / CHEB/ 2.340e+01 4.426e-03 3.056e-03 1.674e-03 / CHEB/ 2.782e-01 8.612e-04 5.977e-04 3.303e-04 / CHEB/ 6.357e-02 1.484e-04 1.041e-04 5.856e-05 / CHEB/ 9.772e-03 1.245e-04 8.656e-05 4.799e-05 / CHEB/ -4.646e-03 1.065e-04 7.387e-05 4.078e-05 / DUPLICATE
9426. CF2(43) + S(125) ⇔ 2-BTP(1) PDepNetwork #723
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.5+0.9+2.1+1.9
log10(k(10 bar)/[mole,m,s]) -5.9+1.4+2.6+2.6
Chebyshev(coeffs=[[-0.963147,1.4831,-0.135932,-0.0129916],[10.9616,-0.259563,-0.0363079,0.0118387],[-1.72511,0.248222,0.00333534,-0.0181801],[-0.593303,0.135855,-0.018758,-0.00599232],[-0.239144,0.0466192,0.0169728,-0.00210094],[-0.113501,0.0266412,0.0133365,-0.00951421]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -42.58
G298 (kcal/mol) = -56.51
! PDep reaction: PDepNetwork #723 ! Flux pairs: CF2(43), 2-BTP(1); S(125), 2-BTP(1); CF2(43)+S(125)(+M)=2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.631e-01 1.483e+00 -1.359e-01 -1.299e-02 / CHEB/ 1.096e+01 -2.596e-01 -3.631e-02 1.184e-02 / CHEB/ -1.725e+00 2.482e-01 3.335e-03 -1.818e-02 / CHEB/ -5.933e-01 1.359e-01 -1.876e-02 -5.992e-03 / CHEB/ -2.391e-01 4.662e-02 1.697e-02 -2.101e-03 / CHEB/ -1.135e-01 2.664e-02 1.334e-02 -9.514e-03 /
1438. S(132) ⇔ CF2(43) + S(125) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.3+7.2+8.2+8.1
log10(k(10 bar)/[mole,m,s]) +1.1+7.8+8.9+8.9
Chebyshev(coeffs=[[-0.257742,1.73197,-0.0868694,-0.0151764],[10.3983,-0.209359,-0.0621704,-0.00760332],[-1.68348,0.19363,0.0425044,-0.00110487],[-0.518711,0.172707,0.0142339,-0.01248],[-0.146651,0.0126695,-0.00307936,-0.00228139],[-0.0872044,-0.0186064,0.0186682,0.00619789]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = 37.47
G298 (kcal/mol) = -16.45
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), CF2(43); S(132), S(125); S(132)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.577e-01 1.732e+00 -8.687e-02 -1.518e-02 / CHEB/ 1.040e+01 -2.094e-01 -6.217e-02 -7.603e-03 / CHEB/ -1.683e+00 1.936e-01 4.250e-02 -1.105e-03 / CHEB/ -5.187e-01 1.727e-01 1.423e-02 -1.248e-02 / CHEB/ -1.467e-01 1.267e-02 -3.079e-03 -2.281e-03 / CHEB/ -8.720e-02 -1.861e-02 1.867e-02 6.198e-03 /
1988. S(164) ⇔ CF2(43) + S(125) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.6+3.0+5.3+5.7
log10(k(10 bar)/[mole,m,s]) -7.9+2.6+5.0+5.6
Chebyshev(coeffs=[[-7.82468,-0.134999,-0.171044,0.0246416],[15.829,-0.0894475,-0.131967,0.0110768],[-1.78932,0.301264,-0.00050281,-0.00171812],[-0.585255,0.273395,-0.0174806,-0.0185548],[-0.250831,0.0843562,-0.0231084,-0.00792059],[-0.152227,0.0242851,0.00969529,0.00206748]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 13.06
S298 (cal/mol*K) = 30.37
G298 (kcal/mol) = 4.01
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), CF2(43); S(164), S(125); S(164)(+M)=CF2(43)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.825e+00 -1.350e-01 -1.710e-01 2.464e-02 / CHEB/ 1.583e+01 -8.945e-02 -1.320e-01 1.108e-02 / CHEB/ -1.789e+00 3.013e-01 -5.028e-04 -1.718e-03 / CHEB/ -5.853e-01 2.734e-01 -1.748e-02 -1.855e-02 / CHEB/ -2.508e-01 8.436e-02 -2.311e-02 -7.921e-03 / CHEB/ -1.522e-01 2.429e-02 9.695e-03 2.067e-03 /
2111. S(125) + 2-BTP(1) ⇔ S(125) + S(164) PDepNetwork #467
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-6.1-1.3+1.2
log10(k(10 bar)/[mole,m,s]) -20.2-6.1-1.3+1.2
Chebyshev(coeffs=[[-12.1654,-0.0222895,-0.0153102,-0.00831429],[20.5855,0.0169775,0.0115787,0.0062116],[0.184979,0.00054883,0.000421931,0.000270485],[0.0326521,0.000181682,0.000127008,7.10543e-05],[0.00361297,7.5062e-05,5.25095e-05,2.9394e-05],[-0.00309585,4.94917e-05,3.44427e-05,1.91181e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #467 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.217e+01 -2.229e-02 -1.531e-02 -8.314e-03 / CHEB/ 2.059e+01 1.698e-02 1.158e-02 6.212e-03 / CHEB/ 1.850e-01 5.488e-04 4.219e-04 2.705e-04 / CHEB/ 3.265e-02 1.817e-04 1.270e-04 7.105e-05 / CHEB/ 3.613e-03 7.506e-05 5.251e-05 2.939e-05 / CHEB/ -3.096e-03 4.949e-05 3.444e-05 1.912e-05 / DUPLICATE
2159. S(125) + 2-BTP(1) ⇔ S(125) + S(164) PDepNetwork #466
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.7-7.0-1.9+0.7
log10(k(10 bar)/[mole,m,s]) -21.7-7.0-1.9+0.7
Chebyshev(coeffs=[[-13.5104,-0.00321854,-0.00223688,-0.00123887],[21.4515,-3.19005e-05,-2.209e-05,-1.21604e-05],[0.271377,0.000249969,0.000173434,9.57856e-05],[0.0657028,9.55912e-05,6.63417e-05,3.66567e-05],[0.0149166,5.78636e-05,4.01978e-05,2.22473e-05],[-0.00073315,5.22189e-05,3.62715e-05,2.00698e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #466 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.351e+01 -3.219e-03 -2.237e-03 -1.239e-03 / CHEB/ 2.145e+01 -3.190e-05 -2.209e-05 -1.216e-05 / CHEB/ 2.714e-01 2.500e-04 1.734e-04 9.579e-05 / CHEB/ 6.570e-02 9.559e-05 6.634e-05 3.666e-05 / CHEB/ 1.492e-02 5.786e-05 4.020e-05 2.225e-05 / CHEB/ -7.332e-04 5.222e-05 3.627e-05 2.007e-05 / DUPLICATE
2205. S(125) + 2-BTP(1) ⇔ S(125) + S(164) PDepNetwork #465
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.4-6.8-1.7+0.9
log10(k(10 bar)/[mole,m,s]) -21.4-6.8-1.7+0.9
Chebyshev(coeffs=[[-13.2433,-0.0256928,-0.0176279,-0.00955457],[21.306,0.0169389,0.0115154,0.00614332],[0.283696,0.000579147,0.00044328,0.000282509],[0.0645487,0.00045316,0.000312459,0.000170822],[0.0140811,0.000253598,0.000175729,9.68465e-05],[0.000665788,0.000136825,9.49298e-05,5.24258e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #465 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.324e+01 -2.569e-02 -1.763e-02 -9.555e-03 / CHEB/ 2.131e+01 1.694e-02 1.152e-02 6.143e-03 / CHEB/ 2.837e-01 5.791e-04 4.433e-04 2.825e-04 / CHEB/ 6.455e-02 4.532e-04 3.125e-04 1.708e-04 / CHEB/ 1.408e-02 2.536e-04 1.757e-04 9.685e-05 / CHEB/ 6.658e-04 1.368e-04 9.493e-05 5.243e-05 / DUPLICATE
2249. S(125) + 2-BTP(1) ⇔ S(125) + S(164) PDepNetwork #464
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.6-7.1-1.9+0.9
log10(k(10 bar)/[mole,m,s]) -21.6-7.1-1.9+0.9
Chebyshev(coeffs=[[-13.2944,-0.0053159,-0.00369078,-0.00204067],[21.1915,0.00103538,0.000717236,0.000395084],[0.464402,0.000396469,0.000274649,0.000151292],[0.137468,2.89573e-05,2.01845e-05,1.12331e-05],[0.0467235,-1.04006e-06,-6.43367e-07,-2.83633e-07],[0.0151103,1.47415e-05,1.0244e-05,5.67241e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #464 ! Flux pairs: 2-BTP(1), S(164); S(125), S(125); S(125)+2-BTP(1)(+M)=S(125)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.329e+01 -5.316e-03 -3.691e-03 -2.041e-03 / CHEB/ 2.119e+01 1.035e-03 7.172e-04 3.951e-04 / CHEB/ 4.644e-01 3.965e-04 2.746e-04 1.513e-04 / CHEB/ 1.375e-01 2.896e-05 2.018e-05 1.123e-05 / CHEB/ 4.672e-02 -1.040e-06 -6.434e-07 -2.836e-07 / CHEB/ 1.511e-02 1.474e-05 1.024e-05 5.672e-06 / DUPLICATE
2288. CH2O(20) + 2-BTP(1) ⇔ CH2O(20) + S(164) PDepNetwork #284
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.5-7.7-2.2+0.5
log10(k(10 bar)/[mole,m,s]) -23.5-7.7-2.2+0.5
Chebyshev(coeffs=[[-15.1566,-0.0230458,-0.015833,-0.00860128],[22.99,0.0157139,0.0107123,0.00574242],[0.3225,0.00095404,0.000694397,0.000413046],[0.0615112,0.000709106,0.000490238,0.000269176],[0.00330937,0.000409395,0.00028398,0.000156776],[-0.00884507,0.000219412,0.00015241,8.4336e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #284 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.516e+01 -2.305e-02 -1.583e-02 -8.601e-03 / CHEB/ 2.299e+01 1.571e-02 1.071e-02 5.742e-03 / CHEB/ 3.225e-01 9.540e-04 6.944e-04 4.130e-04 / CHEB/ 6.151e-02 7.091e-04 4.902e-04 2.692e-04 / CHEB/ 3.309e-03 4.094e-04 2.840e-04 1.568e-04 / CHEB/ -8.845e-03 2.194e-04 1.524e-04 8.434e-05 / DUPLICATE
2324. CH2O(20) + 2-BTP(1) ⇔ CH2O(20) + S(164) PDepNetwork #283
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.0-7.3-2.3+0.3
log10(k(10 bar)/[mole,m,s]) -22.0-7.3-2.3+0.2
Chebyshev(coeffs=[[-13.8908,-0.024009,-0.0164732,-0.00892926],[21.4182,0.0184117,0.0125381,0.0067089],[0.219439,0.000775524,0.00058509,0.000365911],[0.0363872,0.000335611,0.000233472,0.000129555],[0.00132921,0.00013724,9.58862e-05,5.35657e-05],[-0.00554705,7.04245e-05,4.90908e-05,2.73221e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #283 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.389e+01 -2.401e-02 -1.647e-02 -8.929e-03 / CHEB/ 2.142e+01 1.841e-02 1.254e-02 6.709e-03 / CHEB/ 2.194e-01 7.755e-04 5.851e-04 3.659e-04 / CHEB/ 3.639e-02 3.356e-04 2.335e-04 1.296e-04 / CHEB/ 1.329e-03 1.372e-04 9.589e-05 5.357e-05 / CHEB/ -5.547e-03 7.042e-05 4.909e-05 2.732e-05 / DUPLICATE
2364. CH2O(20) + 2-BTP(1) ⇔ CH2O(20) + S(164) PDepNetwork #282
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.6-6.0-1.1+1.3
log10(k(10 bar)/[mole,m,s]) -20.6-6.0-1.1+1.3
Chebyshev(coeffs=[[-12.4736,-0.0250345,-0.0171696,-0.00929998],[21.079,0.0186301,0.0126815,0.00678066],[0.177263,0.00175228,0.00125594,0.000730149],[-0.0127319,0.00110841,0.000767312,0.000422237],[-0.0355381,0.000494621,0.000344188,0.000191013],[-0.0273231,0.00013706,9.64279e-05,5.44762e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #282 ! Flux pairs: 2-BTP(1), S(164); CH2O(20), CH2O(20); CH2O(20)+2-BTP(1)(+M)=CH2O(20)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.247e+01 -2.503e-02 -1.717e-02 -9.300e-03 / CHEB/ 2.108e+01 1.863e-02 1.268e-02 6.781e-03 / CHEB/ 1.773e-01 1.752e-03 1.256e-03 7.301e-04 / CHEB/ -1.273e-02 1.108e-03 7.673e-04 4.222e-04 / CHEB/ -3.554e-02 4.946e-04 3.442e-04 1.910e-04 / CHEB/ -2.732e-02 1.371e-04 9.643e-05 5.448e-05 / DUPLICATE
2480. BR(90) + 2-BTP(1) ⇔ BR(90) + S(164) PDepNetwork #444
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.0-4.9+0.2+2.9
log10(k(10 bar)/[mole,m,s]) -19.0-4.9+0.2+2.9
Chebyshev(coeffs=[[-10.6866,-0.0046258,-0.00320905,-0.00177193],[20.4749,-0.00332286,-0.00229971,-0.00126482],[0.544835,-0.00041796,-0.000288887,-0.000158538],[0.144552,0.00159535,0.00110384,0.000606846],[0.0392023,0.00165921,0.00114697,0.000629588],[0.00696261,0.00065968,0.000455316,0.000249282]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #444 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.069e+01 -4.626e-03 -3.209e-03 -1.772e-03 / CHEB/ 2.047e+01 -3.323e-03 -2.300e-03 -1.265e-03 / CHEB/ 5.448e-01 -4.180e-04 -2.889e-04 -1.585e-04 / CHEB/ 1.446e-01 1.595e-03 1.104e-03 6.068e-04 / CHEB/ 3.920e-02 1.659e-03 1.147e-03 6.296e-04 / CHEB/ 6.963e-03 6.597e-04 4.553e-04 2.493e-04 / DUPLICATE
2494. O2(4) + S(164) ⇔ O2(157) + 2-BTP(1) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+6.3+6.1+5.9
log10(k(10 bar)/[mole,m,s]) +6.3+6.3+6.1+5.9
Chebyshev(coeffs=[[12.1713,-0.0179292,-0.012333,-0.00671392],[-0.0836214,0.0160719,0.0110061,0.00594606],[-0.206422,0.000872916,0.00063924,0.000383674],[-0.102028,0.000148359,0.000104755,5.95472e-05],[-0.0436196,-0.00011649,-7.98574e-05,-4.32189e-05],[-0.0137259,-0.000141135,-9.76885e-05,-5.37372e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -29.96
! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(157); O2(4)+S(164)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.217e+01 -1.793e-02 -1.233e-02 -6.714e-03 / CHEB/ -8.362e-02 1.607e-02 1.101e-02 5.946e-03 / CHEB/ -2.064e-01 8.729e-04 6.392e-04 3.837e-04 / CHEB/ -1.020e-01 1.484e-04 1.048e-04 5.955e-05 / CHEB/ -4.362e-02 -1.165e-04 -7.986e-05 -4.322e-05 / CHEB/ -1.373e-02 -1.411e-04 -9.769e-05 -5.374e-05 / DUPLICATE
2495. O2(4) + S(164) ⇔ O2(4) + 2-BTP(1) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+6.5+6.4+6.2
log10(k(10 bar)/[mole,m,s]) +6.3+6.5+6.4+6.2
Chebyshev(coeffs=[[12.2104,-0.00712862,-0.00487525,-0.00262793],[0.15862,0.00615222,0.00417251,0.00221674],[-0.181573,-0.00012333,-6.17127e-05,-1.23509e-05],[-0.103818,0.000306773,0.000211685,0.00011587],[-0.0469887,2.90633e-05,2.11521e-05,1.25851e-05],[-0.0152365,-3.82981e-05,-2.62377e-05,-1.41839e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51
! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), 2-BTP(1); O2(4), O2(4); O2(4)+S(164)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.221e+01 -7.129e-03 -4.875e-03 -2.628e-03 / CHEB/ 1.586e-01 6.152e-03 4.173e-03 2.217e-03 / CHEB/ -1.816e-01 -1.233e-04 -6.171e-05 -1.235e-05 / CHEB/ -1.038e-01 3.068e-04 2.117e-04 1.159e-04 / CHEB/ -4.699e-02 2.906e-05 2.115e-05 1.259e-05 / CHEB/ -1.524e-02 -3.830e-05 -2.624e-05 -1.418e-05 / DUPLICATE
2513. S(787) ⇔ S(774) PDepNetwork #472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.6+5.8+7.8+8.4
log10(k(10 bar)/[mole,m,s]) -1.6+5.8+8.1+9.0
Chebyshev(coeffs=[[-0.909112,0.358067,-0.0742026,0.000485908],[10.1592,0.646429,-0.124797,-0.00246254],[-0.411794,0.476218,-0.0703475,-0.00900417],[-0.287528,0.287944,-0.0178901,-0.0120834],[-0.175385,0.147312,0.0102271,-0.00921072],[-0.101547,0.0705748,0.0141544,-0.00350795]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = -7.92
G298 (kcal/mol) = -8.94
! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(774); S(787)(+M)=S(774)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.091e-01 3.581e-01 -7.420e-02 4.859e-04 / CHEB/ 1.016e+01 6.464e-01 -1.248e-01 -2.463e-03 / CHEB/ -4.118e-01 4.762e-01 -7.035e-02 -9.004e-03 / CHEB/ -2.875e-01 2.879e-01 -1.789e-02 -1.208e-02 / CHEB/ -1.754e-01 1.473e-01 1.023e-02 -9.211e-03 / CHEB/ -1.015e-01 7.057e-02 1.415e-02 -3.508e-03 /
2651. S(788) ⇔ S(774) PDepNetwork #473
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.8+7.3+8.5+8.8
log10(k(10 bar)/[mole,m,s]) +2.8+7.4+8.8+9.3
Chebyshev(coeffs=[[3.13676,0.385065,-0.098969,0.00433483],[6.0831,0.658313,-0.151487,-0.00148254],[-0.336465,0.424861,-0.0630148,-0.0160567],[-0.231426,0.230574,-0.00500151,-0.0177018],[-0.146035,0.128656,0.00957971,-0.0103082],[-0.0955533,0.0810807,0.00689119,-0.00436399]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -8.70
! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), S(774); S(788)(+M)=S(774)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.137e+00 3.851e-01 -9.897e-02 4.335e-03 / CHEB/ 6.083e+00 6.583e-01 -1.515e-01 -1.483e-03 / CHEB/ -3.365e-01 4.249e-01 -6.301e-02 -1.606e-02 / CHEB/ -2.314e-01 2.306e-01 -5.002e-03 -1.770e-02 / CHEB/ -1.460e-01 1.287e-01 9.580e-03 -1.031e-02 / CHEB/ -9.555e-02 8.108e-02 6.891e-03 -4.364e-03 /
2571. S(787) ⇔ S(788) PDepNetwork #472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.1+3.9+6.4+7.2
log10(k(10 bar)/[mole,m,s]) -5.9+3.3+6.1+7.4
Chebyshev(coeffs=[[-4.18725,-0.942768,-0.280866,0.0207936],[12.0785,1.27638,-0.200142,-0.0444447],[-0.22085,0.557794,-0.0157258,-0.024599],[-0.349497,0.272988,0.0123537,-0.00518103],[-0.171739,0.180938,0.0124316,-0.00635129],[-0.0597855,0.113017,0.0146922,-0.00596063]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.24
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -0.24
! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(788); S(787)(+M)=S(788)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.187e+00 -9.428e-01 -2.809e-01 2.079e-02 / CHEB/ 1.208e+01 1.276e+00 -2.001e-01 -4.444e-02 / CHEB/ -2.209e-01 5.578e-01 -1.573e-02 -2.460e-02 / CHEB/ -3.495e-01 2.730e-01 1.235e-02 -5.181e-03 / CHEB/ -1.717e-01 1.809e-01 1.243e-02 -6.351e-03 / CHEB/ -5.979e-02 1.130e-01 1.469e-02 -5.961e-03 /
2692. O2(4) + S(129) ⇔ O(9) + S(559) PDepNetwork #455
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+7.0+7.0+7.0
log10(k(10 bar)/[mole,m,s]) +7.0+7.0+7.0+7.0
Chebyshev(coeffs=[[13.0033,-0.0127716,-0.00876476,-0.00475264],[0.00641245,0.0166846,0.0114161,0.006159],[-0.00512122,-0.00476245,-0.00321879,-0.00169975],[-0.00109143,4.83937e-05,8.86782e-06,-1.75709e-05],[-9.34705e-05,0.000449521,0.000312622,0.000173285],[2.78839e-05,0.000114977,8.13274e-05,4.63427e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -12.04
! PDep reaction: PDepNetwork #455 ! Flux pairs: S(129), S(559); O2(4), O(9); O2(4)+S(129)(+M)=O(9)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.300e+01 -1.277e-02 -8.765e-03 -4.753e-03 / CHEB/ 6.412e-03 1.668e-02 1.142e-02 6.159e-03 / CHEB/ -5.121e-03 -4.762e-03 -3.219e-03 -1.700e-03 / CHEB/ -1.091e-03 4.839e-05 8.868e-06 -1.757e-05 / CHEB/ -9.347e-05 4.495e-04 3.126e-04 1.733e-04 / CHEB/ 2.788e-05 1.150e-04 8.133e-05 4.634e-05 /
6228. BR(90) + CH2CO(28) ⇔ S(559) PDepNetwork #560
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.3+4.1+3.9
log10(k(10 bar)/[mole,m,s]) +5.5+5.1+5.0+4.9
Chebyshev(coeffs=[[10.5412,1.26171,-0.138503,-0.0120554],[-0.549894,0.675505,0.0824097,-0.00817486],[-0.168643,0.0510982,0.0344664,0.00912786],[0.0152994,-0.024935,-0.000810142,0.0019257],[0.0290881,-0.0089738,-0.00214831,-0.000459973],[0.00666764,0.000838172,0.000535467,1.81849e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -15.01
S298 (cal/mol*K) = -28.76
G298 (kcal/mol) = -6.44
! PDep reaction: PDepNetwork #560 ! Flux pairs: BR(90), S(559); CH2CO(28), S(559); BR(90)+CH2CO(28)(+M)=S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.054e+01 1.262e+00 -1.385e-01 -1.206e-02 / CHEB/ -5.499e-01 6.755e-01 8.241e-02 -8.175e-03 / CHEB/ -1.686e-01 5.110e-02 3.447e-02 9.128e-03 / CHEB/ 1.530e-02 -2.493e-02 -8.101e-04 1.926e-03 / CHEB/ 2.909e-02 -8.974e-03 -2.148e-03 -4.600e-04 / CHEB/ 6.668e-03 8.382e-04 5.355e-04 1.818e-05 /
2753. S(559) ⇔ O(9) + S(129) PDepNetwork #474
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.3-19.4-9.6-4.7
log10(k(10 bar)/[mole,m,s]) -47.3-18.4-8.6-3.7
Chebyshev(coeffs=[[-44.3348,1.99985,-0.000107197,-5.95138e-05],[42.4192,2.18197e-05,1.51876e-05,8.43255e-06],[0.116349,-4.58258e-05,-3.18926e-05,-1.77035e-05],[0.082055,-3.0767e-05,-2.14126e-05,-1.18863e-05],[0.0190897,-1.11547e-05,-7.76266e-06,-4.30859e-06],[-0.0145738,-1.71294e-06,-1.19134e-06,-6.60595e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 132.42
S298 (cal/mol*K) = 32.14
G298 (kcal/mol) = 122.84
! PDep reaction: PDepNetwork #474 ! Flux pairs: S(559), O(9); S(559), S(129); S(559)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.433e+01 2.000e+00 -1.072e-04 -5.951e-05 / CHEB/ 4.242e+01 2.182e-05 1.519e-05 8.433e-06 / CHEB/ 1.163e-01 -4.583e-05 -3.189e-05 -1.770e-05 / CHEB/ 8.205e-02 -3.077e-05 -2.141e-05 -1.189e-05 / CHEB/ 1.909e-02 -1.115e-05 -7.763e-06 -4.309e-06 / CHEB/ -1.457e-02 -1.713e-06 -1.191e-06 -6.606e-07 /
26307. HBR(92) + HCCO(21) ⇔ S(559) PDepNetwork #1813
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-9.4-5.5-3.5
log10(k(10 bar)/[mole,m,s]) -19.2-8.4-4.5-2.5
Chebyshev(coeffs=[[-12.6886,1.99937,-0.000435555,-0.000241716],[16.0926,6.8707e-05,4.7821e-05,2.6549e-05],[0.136931,-0.000207672,-0.00014446,-8.01245e-05],[0.108754,-0.000141176,-9.82086e-05,-5.44755e-05],[0.0356061,-5.84271e-05,-4.0636e-05,-2.25326e-05],[-0.0053384,-1.68275e-05,-1.16939e-05,-6.47552e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -33.94
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = -24.04
! PDep reaction: PDepNetwork #1813 ! Flux pairs: HBR(92), S(559); HCCO(21), S(559); HBR(92)+HCCO(21)(+M)=S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.269e+01 1.999e+00 -4.356e-04 -2.417e-04 / CHEB/ 1.609e+01 6.871e-05 4.782e-05 2.655e-05 / CHEB/ 1.369e-01 -2.077e-04 -1.445e-04 -8.012e-05 / CHEB/ 1.088e-01 -1.412e-04 -9.821e-05 -5.448e-05 / CHEB/ 3.561e-02 -5.843e-05 -4.064e-05 -2.253e-05 / CHEB/ -5.338e-03 -1.683e-05 -1.169e-05 -6.476e-06 /
2786. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #364
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.8-5.8-1.1+1.3
log10(k(10 bar)/[mole,m,s]) -19.8-5.8-1.1+1.3
Chebyshev(coeffs=[[-11.7831,-0.0237866,-0.0163261,-0.00885451],[20.2983,0.0177682,0.0121054,0.0064825],[0.155182,0.0012079,0.000877835,0.000520994],[0.00438522,0.000621066,0.000430999,0.000238155],[-0.015459,0.000238727,0.000166716,9.30642e-05],[-0.0137294,7.76591e-05,5.4552e-05,3.07428e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #364 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.178e+01 -2.379e-02 -1.633e-02 -8.855e-03 / CHEB/ 2.030e+01 1.777e-02 1.211e-02 6.482e-03 / CHEB/ 1.552e-01 1.208e-03 8.778e-04 5.210e-04 / CHEB/ 4.385e-03 6.211e-04 4.310e-04 2.382e-04 / CHEB/ -1.546e-02 2.387e-04 1.667e-04 9.306e-05 / CHEB/ -1.373e-02 7.766e-05 5.455e-05 3.074e-05 / DUPLICATE
2830. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #363
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-6.7-1.7+0.8
log10(k(10 bar)/[mole,m,s]) -21.0-6.7-1.7+0.8
Chebyshev(coeffs=[[-12.931,-0.0237064,-0.0162717,-0.00882561],[20.9282,0.0177483,0.0120917,0.00647508],[0.231952,0.00105696,0.000773716,0.000464041],[0.0406223,0.000437229,0.000303934,0.000168422],[0.00626776,9.09116e-05,6.43458e-05,3.66981e-05],[-3.23711e-05,-1.20534e-05,-7.74601e-06,-3.71254e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #363 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.293e+01 -2.371e-02 -1.627e-02 -8.826e-03 / CHEB/ 2.093e+01 1.775e-02 1.209e-02 6.475e-03 / CHEB/ 2.320e-01 1.057e-03 7.737e-04 4.640e-04 / CHEB/ 4.062e-02 4.372e-04 3.039e-04 1.684e-04 / CHEB/ 6.268e-03 9.091e-05 6.435e-05 3.670e-05 / CHEB/ -3.237e-05 -1.205e-05 -7.746e-06 -3.713e-06 / DUPLICATE
2871. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #362
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.3-9.4-3.8-1.0
log10(k(10 bar)/[mole,m,s]) -26.3-9.4-3.8-1.0
Chebyshev(coeffs=[[-18.0037,-0.0219875,-0.0150907,-0.00818401],[24.6293,0.019199,0.0131075,0.0070445],[0.0719944,0.00192969,0.00137805,0.000796736],[-0.0489958,0.000430517,0.000302487,0.000170559],[-0.0324805,-0.000234901,-0.00015973,-8.5241e-05],[-0.0121382,-0.000292024,-0.0002016,-0.000110412]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #362 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.800e+01 -2.199e-02 -1.509e-02 -8.184e-03 / CHEB/ 2.463e+01 1.920e-02 1.311e-02 7.044e-03 / CHEB/ 7.199e-02 1.930e-03 1.378e-03 7.967e-04 / CHEB/ -4.900e-02 4.305e-04 3.025e-04 1.706e-04 / CHEB/ -3.248e-02 -2.349e-04 -1.597e-04 -8.524e-05 / CHEB/ -1.214e-02 -2.920e-04 -2.016e-04 -1.104e-04 / DUPLICATE
2908. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #361
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.7-8.8-3.1-0.3
log10(k(10 bar)/[mole,m,s]) -25.7-8.9-3.1-0.3
Chebyshev(coeffs=[[-17.2779,-0.0228346,-0.0156784,-0.0085085],[24.4661,0.0175585,0.0119774,0.00642781],[0.219424,0.00177693,0.00126736,0.000731313],[-0.00509107,0.000980881,0.000680098,0.000375222],[-0.032112,0.000321682,0.000224872,0.000125732],[-0.0234798,1.80791e-06,2.66762e-06,2.76783e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #361 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.728e+01 -2.283e-02 -1.568e-02 -8.508e-03 / CHEB/ 2.447e+01 1.756e-02 1.198e-02 6.428e-03 / CHEB/ 2.194e-01 1.777e-03 1.267e-03 7.313e-04 / CHEB/ -5.091e-03 9.809e-04 6.801e-04 3.752e-04 / CHEB/ -3.211e-02 3.217e-04 2.249e-04 1.257e-04 / CHEB/ -2.348e-02 1.808e-06 2.668e-06 2.768e-06 / DUPLICATE
2954. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #360
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.7-6.2-1.5+0.9
log10(k(10 bar)/[mole,m,s]) -19.7-6.2-1.5+0.9
Chebyshev(coeffs=[[-11.7136,-0.0195886,-0.0134853,-0.00735112],[19.7333,0.0131708,0.00900694,0.00485447],[0.251418,0.000767711,0.000554656,0.000326376],[0.048554,0.000364545,0.000253568,0.000140641],[0.00363616,0.000236821,0.00016432,9.07599e-05],[-0.00686082,0.000154847,0.000107428,5.93246e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #360 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.171e+01 -1.959e-02 -1.349e-02 -7.351e-03 / CHEB/ 1.973e+01 1.317e-02 9.007e-03 4.854e-03 / CHEB/ 2.514e-01 7.677e-04 5.547e-04 3.264e-04 / CHEB/ 4.855e-02 3.645e-04 2.536e-04 1.406e-04 / CHEB/ 3.636e-03 2.368e-04 1.643e-04 9.076e-05 / CHEB/ -6.861e-03 1.548e-04 1.074e-04 5.932e-05 / DUPLICATE
3009. CH2CO(28) + 2-BTP(1) ⇔ CH2CO(28) + S(164) PDepNetwork #359
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.2-4.8-0.2+2.1
log10(k(10 bar)/[mole,m,s]) -18.2-4.8-0.2+2.1
Chebyshev(coeffs=[[-10.199,-0.0257085,-0.0176352,-0.00955528],[19.4212,0.0174833,0.011888,0.00634442],[0.254934,0.000959267,0.000706722,0.000427729],[0.0411428,0.000726466,0.000501863,0.000275224],[-0.00390999,0.000443091,0.000307123,0.000169339],[-0.0121711,0.000257346,0.00017859,9.86663e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #359 ! Flux pairs: 2-BTP(1), S(164); CH2CO(28), CH2CO(28); CH2CO(28)+2-BTP(1)(+M)=CH2CO(28)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -2.571e-02 -1.764e-02 -9.555e-03 / CHEB/ 1.942e+01 1.748e-02 1.189e-02 6.344e-03 / CHEB/ 2.549e-01 9.593e-04 7.067e-04 4.277e-04 / CHEB/ 4.114e-02 7.265e-04 5.019e-04 2.752e-04 / CHEB/ -3.910e-03 4.431e-04 3.071e-04 1.693e-04 / CHEB/ -1.217e-02 2.573e-04 1.786e-04 9.867e-05 / DUPLICATE
3047. BR(90) + 2-BTP(1) ⇔ BR(90) + S(164) PDepNetwork #443
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.9-4.7+0.4+3.1
log10(k(10 bar)/[mole,m,s]) -18.9-4.7+0.4+3.1
Chebyshev(coeffs=[[-10.5429,-0.00562315,-0.00389787,-0.00214946],[20.5631,-0.00413777,-0.00286054,-0.00157038],[0.552558,-0.000570837,-0.000394567,-0.000216549],[0.140457,0.00188098,0.00130071,0.000714378],[0.0348177,0.00150842,0.00104198,0.000571271],[0.00349116,0.000375089,0.000258775,0.000141572]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #443 ! Flux pairs: 2-BTP(1), S(164); BR(90), BR(90); BR(90)+2-BTP(1)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.054e+01 -5.623e-03 -3.898e-03 -2.149e-03 / CHEB/ 2.056e+01 -4.138e-03 -2.861e-03 -1.570e-03 / CHEB/ 5.526e-01 -5.708e-04 -3.946e-04 -2.165e-04 / CHEB/ 1.405e-01 1.881e-03 1.301e-03 7.144e-04 / CHEB/ 3.482e-02 1.508e-03 1.042e-03 5.713e-04 / CHEB/ 3.491e-03 3.751e-04 2.588e-04 1.416e-04 / DUPLICATE
1567. H(8) + S(144) ⇔ HBR(92) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.0+6.9
Arrhenius(A=(5.20896e+09,'m^3/(mol*s)'), n=-0.851264, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7728621156845847, var=1.8845588549103955, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H""")
H298 (kcal/mol) = -77.00
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -77.98
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(144)=HBR(92)+2-BTP(1) 5.208960e+15 -0.851 0.000
2479. BR(90) + 2-BTP(1) ⇔ S(144) PDepNetwork #444
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+5.2+4.8+4.5
log10(k(10 bar)/[mole,m,s]) +6.0+5.9+5.7+5.5
Chebyshev(coeffs=[[11.1557,1.18139,-0.152804,-0.0119479],[-0.561232,0.740896,0.0603137,-0.0211407],[-0.18507,0.0717803,0.0538641,0.00949722],[-0.08263,-0.00361208,0.018181,0.00749845],[-0.0547209,-0.00102332,0.00658304,0.0038525],[-0.014062,-0.010213,-0.00102071,0.00195984]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07
G298 (kcal/mol) = -2.94
! PDep reaction: PDepNetwork #444 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.181e+00 -1.528e-01 -1.195e-02 / CHEB/ -5.612e-01 7.409e-01 6.031e-02 -2.114e-02 / CHEB/ -1.851e-01 7.178e-02 5.386e-02 9.497e-03 / CHEB/ -8.263e-02 -3.612e-03 1.818e-02 7.498e-03 / CHEB/ -5.472e-02 -1.023e-03 6.583e-03 3.853e-03 / CHEB/ -1.406e-02 -1.021e-02 -1.021e-03 1.960e-03 / DUPLICATE
3056. BR(90) + 2-BTP(1) ⇔ S(144) PDepNetwork #443
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+5.2+4.8+4.5
log10(k(10 bar)/[mole,m,s]) +6.0+5.9+5.7+5.5
Chebyshev(coeffs=[[11.1621,1.17397,-0.151818,-0.0115724],[-0.57287,0.754405,0.0584986,-0.0218215],[-0.176591,0.0618904,0.0552528,0.00999003],[-0.0868489,0.0014695,0.0173643,0.00725528],[-0.0545065,-0.00151379,0.00684336,0.00385855],[-0.0115466,-0.0128369,-0.000883734,0.00211293]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -10.41
S298 (cal/mol*K) = -25.07
G298 (kcal/mol) = -2.94
! PDep reaction: PDepNetwork #443 ! Flux pairs: BR(90), S(144); 2-BTP(1), S(144); BR(90)+2-BTP(1)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.116e+01 1.174e+00 -1.518e-01 -1.157e-02 / CHEB/ -5.729e-01 7.544e-01 5.850e-02 -2.182e-02 / CHEB/ -1.766e-01 6.189e-02 5.525e-02 9.990e-03 / CHEB/ -8.685e-02 1.470e-03 1.736e-02 7.255e-03 / CHEB/ -5.451e-02 -1.514e-03 6.843e-03 3.859e-03 / CHEB/ -1.155e-02 -1.284e-02 -8.837e-04 2.113e-03 / DUPLICATE
3125. S(144) ⇔ BR(90) + S(164) PDepNetwork #483
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.5-3.8+1.8+4.6
log10(k(10 bar)/[mole,m,s]) -19.5-2.8+2.8+5.6
Chebyshev(coeffs=[[-17.7572,1.99494,-0.00350816,-0.00193631],[23.6514,-0.00346364,-0.00239567,-0.00131626],[0.505789,-0.000747009,-0.00051681,-0.000284072],[-0.032718,0.00173388,0.00119952,0.000659293],[-0.0724343,0.00173743,0.00120038,0.000658297],[-0.00932899,0.000667917,0.000460388,0.000251495]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 66.55
S298 (cal/mol*K) = 37.27
G298 (kcal/mol) = 55.44
! PDep reaction: PDepNetwork #483 ! Flux pairs: S(144), BR(90); S(144), S(164); S(144)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.776e+01 1.995e+00 -3.508e-03 -1.936e-03 / CHEB/ 2.365e+01 -3.464e-03 -2.396e-03 -1.316e-03 / CHEB/ 5.058e-01 -7.470e-04 -5.168e-04 -2.841e-04 / CHEB/ -3.272e-02 1.734e-03 1.200e-03 6.593e-04 / CHEB/ -7.243e-02 1.737e-03 1.200e-03 6.583e-04 / CHEB/ -9.329e-03 6.679e-04 4.604e-04 2.515e-04 /
3213. C2H4(30) + 2-BTP(1) ⇔ C2H4(30) + S(164) PDepNetwork #390
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.2-6.0-1.1+1.4
log10(k(10 bar)/[mole,m,s]) -20.3-6.0-1.1+1.4
Chebyshev(coeffs=[[-12.1981,-0.0200824,-0.0138143,-0.00752038],[20.8513,0.0149232,0.0101993,0.00549157],[0.188028,0.000617997,0.000459092,0.00028117],[0.0340293,0.0001905,0.000133307,7.46834e-05],[0.00412552,7.94901e-05,5.55645e-05,3.10657e-05],[-0.00293739,5.42875e-05,3.77433e-05,2.09164e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #390 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.220e+01 -2.008e-02 -1.381e-02 -7.520e-03 / CHEB/ 2.085e+01 1.492e-02 1.020e-02 5.492e-03 / CHEB/ 1.880e-01 6.180e-04 4.591e-04 2.812e-04 / CHEB/ 3.403e-02 1.905e-04 1.333e-04 7.468e-05 / CHEB/ 4.126e-03 7.949e-05 5.556e-05 3.107e-05 / CHEB/ -2.937e-03 5.429e-05 3.774e-05 2.092e-05 / DUPLICATE
3253. C2H4(30) + 2-BTP(1) ⇔ C2H4(30) + S(164) PDepNetwork #389
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-6.7-1.6+1.1
log10(k(10 bar)/[mole,m,s]) -21.5-6.7-1.6+1.1
Chebyshev(coeffs=[[-13.2834,-0.0237732,-0.0163299,-0.00886849],[21.576,0.0154992,0.0105561,0.00564968],[0.285004,0.000574118,0.000432365,0.000269752],[0.0657275,0.000419872,0.000289808,0.000158707],[0.0151146,0.000223516,0.000155003,8.55328e-05],[0.00149986,0.000119408,8.28549e-05,4.57662e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #389 ! Flux pairs: 2-BTP(1), S(164); C2H4(30), C2H4(30); C2H4(30)+2-BTP(1)(+M)=C2H4(30)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.328e+01 -2.377e-02 -1.633e-02 -8.868e-03 / CHEB/ 2.158e+01 1.550e-02 1.056e-02 5.650e-03 / CHEB/ 2.850e-01 5.741e-04 4.324e-04 2.698e-04 / CHEB/ 6.573e-02 4.199e-04 2.898e-04 1.587e-04 / CHEB/ 1.511e-02 2.235e-04 1.550e-04 8.553e-05 / CHEB/ 1.500e-03 1.194e-04 8.285e-05 4.577e-05 / DUPLICATE
3279. S(164) + S(144) ⇔ 2-BTP(1) + S(144) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(2.74369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F S(164)+S(144)=2-BTP(1)+S(144) 1.916180e+15 -0.546 0.656
1829. O2(4) + S(186) ⇔ S(746) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.6
Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(2.13628,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -31.01
S298 (cal/mol*K) = -41.67
G298 (kcal/mol) = -18.59
! Template reaction: R_Recombination ! Flux pairs: S(186), S(746); O2(4), S(746); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(186)=S(746) 7.684400e+13 -0.361 0.511
1551. O2(4) + CH3(19) ⇔ CH3O2(428) PDepNetwork #243
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.4+3.8+3.4
log10(k(10 bar)/[mole,m,s]) +5.3+5.1+4.7+4.3
Chebyshev(coeffs=[[10.2433,1.2326,-0.203102,-0.00196993],[-0.567425,0.623861,0.105793,-0.0221729],[-0.428347,0.0834552,0.0632497,0.0106553],[-0.148914,-0.0015489,0.00958555,0.00577157],[-0.0478484,0.00459864,-0.00640497,0.000366543],[0.0120157,-0.0146583,-0.00128053,-0.000145328]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -22.27
! PDep reaction: PDepNetwork #243 ! Flux pairs: O2(4), CH3O2(428); CH3(19), CH3O2(428); O2(4)+CH3(19)(+M)=CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.970e-03 / CHEB/ -5.674e-01 6.239e-01 1.058e-01 -2.217e-02 / CHEB/ -4.283e-01 8.346e-02 6.325e-02 1.066e-02 / CHEB/ -1.489e-01 -1.549e-03 9.586e-03 5.772e-03 / CHEB/ -4.785e-02 4.599e-03 -6.405e-03 3.665e-04 / CHEB/ 1.202e-02 -1.466e-02 -1.281e-03 -1.453e-04 /
3318. CH3O2(428) ⇔ HO2(13) + CH2(S)(25) PDepNetwork #486
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.6-13.8-6.3-2.5
log10(k(10 bar)/[mole,m,s]) -35.6-12.8-5.3-1.5
Chebyshev(coeffs=[[-33.5107,1.99967,-0.00023095,-0.000128189],[33.2741,0.000321629,0.000223808,0.000124207],[0.0394704,-2.49482e-05,-1.73458e-05,-9.61303e-06],[-0.0118953,-1.02916e-05,-7.16257e-06,-3.97604e-06],[-0.00714467,1.19144e-05,8.28853e-06,4.59786e-06],[0.0323047,-1.44424e-05,-1.005e-05,-5.57764e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.63
S298 (cal/mol*K) = 37.92
G298 (kcal/mol) = 91.33
! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), HO2(13); CH3O2(428), CH2(S)(25); CH3O2(428)(+M)=HO2(13)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.351e+01 2.000e+00 -2.310e-04 -1.282e-04 / CHEB/ 3.327e+01 3.216e-04 2.238e-04 1.242e-04 / CHEB/ 3.947e-02 -2.495e-05 -1.735e-05 -9.613e-06 / CHEB/ -1.190e-02 -1.029e-05 -7.163e-06 -3.976e-06 / CHEB/ -7.145e-03 1.191e-05 8.289e-06 4.598e-06 / CHEB/ 3.230e-02 -1.444e-05 -1.005e-05 -5.578e-06 /
3319. CH3O2(428) ⇔ O(9) + CH3O(27) PDepNetwork #486
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.7-1.7+2.5+4.5
log10(k(10 bar)/[mole,m,s]) -13.7-0.7+3.5+5.5
Chebyshev(coeffs=[[-13.1231,1.99351,-0.00449745,-0.00247648],[19.1028,0.00725442,0.00501689,0.00275577],[-0.193899,-0.000874246,-0.000597236,-0.000321299],[-0.0731099,-0.000249192,-0.000173822,-9.68463e-05],[-0.0259488,0.000207168,0.000142409,7.74338e-05],[0.0212046,-0.000211988,-0.000146574,-8.04869e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45
G298 (kcal/mol) = 52.06
! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), O(9); CH3O2(428), CH3O(27); CH3O2(428)(+M)=O(9)+CH3O(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.312e+01 1.994e+00 -4.497e-03 -2.476e-03 / CHEB/ 1.910e+01 7.254e-03 5.017e-03 2.756e-03 / CHEB/ -1.939e-01 -8.742e-04 -5.972e-04 -3.213e-04 / CHEB/ -7.311e-02 -2.492e-04 -1.738e-04 -9.685e-05 / CHEB/ -2.595e-02 2.072e-04 1.424e-04 7.743e-05 / CHEB/ 2.120e-02 -2.120e-04 -1.466e-04 -8.049e-05 /
3321. CH3O2(428) ⇔ OH(2) + CH2O(20) PDepNetwork #486
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+0.8+3.5+4.8
log10(k(10 bar)/[mole,m,s]) -7.0+1.8+4.5+5.8
Chebyshev(coeffs=[[-7.07938,1.9001,-0.0633387,-0.0296859],[13.0015,0.109778,0.067975,0.0303051],[-0.270636,-0.00598482,-0.00194009,0.000845382],[-0.0916386,-0.00549548,-0.00359744,-0.00177817],[-0.0208557,0.000981954,0.000322995,-0.000135752],[0.0237929,-0.00239936,-0.00148633,-0.000665101]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = -30.27
! PDep reaction: PDepNetwork #486 ! Flux pairs: CH3O2(428), OH(2); CH3O2(428), CH2O(20); CH3O2(428)(+M)=OH(2)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.079e+00 1.900e+00 -6.334e-02 -2.969e-02 / CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.031e-02 / CHEB/ -2.706e-01 -5.985e-03 -1.940e-03 8.454e-04 / CHEB/ -9.164e-02 -5.495e-03 -3.597e-03 -1.778e-03 / CHEB/ -2.086e-02 9.820e-04 3.230e-04 -1.358e-04 / CHEB/ 2.379e-02 -2.399e-03 -1.486e-03 -6.651e-04 /
1558. BrO2(145) + H(8) ⇔ O2(4) + HBR(92) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+8.0+8.3+8.5
Arrhenius(A=(904.631,'m^3/(mol*s)'), n=1.69177, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04598567697655498, var=0.17902876681910643, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br',), comment="""Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br""")
H298 (kcal/mol) = -86.77
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -87.72
! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_3R->H_N-1BrCClFINOPSSi->C_N-1BrClO->Cl_1BrO-u0_N-1BrO->Br BrO2(145)+H(8)=O2(4)+HBR(92) 9.046310e+08 1.692 0.000
3367. BrO2(145) ⇔ BR(90) + O2(4) PDepNetwork #490
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.9+9.7+9.6+9.5
log10(k(10 bar)/[mole,m,s]) +10.9+10.7+10.6+10.5
Chebyshev(coeffs=[[9.77643,1.96487,-0.0220835,-0.0102065],[-0.263088,0.0321506,0.019478,0.00830874],[-0.072439,-0.001464,-0.000565051,7.21183e-05],[-0.0198841,-0.000385636,-0.000173202,-1.36269e-05],[-0.00710017,-8.96438e-05,-5.54522e-05,-2.3805e-05],[-0.00288064,-5.3683e-05,-3.95386e-05,-2.34032e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 24.93
G298 (kcal/mol) = -6.80
! PDep reaction: PDepNetwork #490 ! Flux pairs: BrO2(145), BR(90); BrO2(145), O2(4); BrO2(145)(+M)=BR(90)+O2(4)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.776e+00 1.965e+00 -2.208e-02 -1.021e-02 / CHEB/ -2.631e-01 3.215e-02 1.948e-02 8.309e-03 / CHEB/ -7.244e-02 -1.464e-03 -5.651e-04 7.212e-05 / CHEB/ -1.988e-02 -3.856e-04 -1.732e-04 -1.363e-05 / CHEB/ -7.100e-03 -8.964e-05 -5.545e-05 -2.380e-05 / CHEB/ -2.881e-03 -5.368e-05 -3.954e-05 -2.340e-05 /
2748. O2(4) + S(559) ⇔ BrO2(145) + CH2CO(28) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+2.7+4.3+5.1
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(101.299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 14.38
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 13.24
! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(559)=BrO2(145)+CH2CO(28) 3.832360e+15 -0.546 24.211
3289. O2(4) + S(144) ⇔ BrO2(145) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.3+4.7+5.4
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(89.681,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 9.77
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = 9.73
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(144)=BrO2(145)+2-BTP(1) 3.832360e+15 -0.546 21.434
3387. CO2(16) + 2-BTP(1) ⇔ CO2(16) + S(164) PDepNetwork #216
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.2-11.9-5.4-2.1
log10(k(10 bar)/[mole,m,s]) -31.2-11.9-5.4-2.1
Chebyshev(coeffs=[[-22.5498,-0.0204017,-0.013996,-0.00758448],[28.2463,0.020872,0.0142574,0.00766961],[0.101394,8.99008e-05,0.000122074,0.000121816],[0.0268277,-0.000954042,-0.000655979,-0.000356783],[0.0239397,-0.000504744,-0.000350855,-0.000194366],[0.014319,-9.83699e-05,-6.95717e-05,-3.96328e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #216 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.255e+01 -2.040e-02 -1.400e-02 -7.584e-03 / CHEB/ 2.825e+01 2.087e-02 1.426e-02 7.670e-03 / CHEB/ 1.014e-01 8.990e-05 1.221e-04 1.218e-04 / CHEB/ 2.683e-02 -9.540e-04 -6.560e-04 -3.568e-04 / CHEB/ 2.394e-02 -5.047e-04 -3.509e-04 -1.944e-04 / CHEB/ 1.432e-02 -9.837e-05 -6.957e-05 -3.963e-05 / DUPLICATE
3415. O2(157) + CF3CCH(84) ⇔ O2(4) + CF3CCH(84) PDepNetwork #492
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+3.7+4.3+4.7
log10(k(10 bar)/[mole,m,s]) +2.1+3.7+4.3+4.7
Chebyshev(coeffs=[[8.38668,-0.00211752,-0.00147069,-0.00081363],[2.38036,0.00179386,0.00124384,0.000686243],[0.144399,-0.000475362,-0.000328535,-0.000180274],[0.0558107,3.51123e-05,2.37592e-05,1.25703e-05],[0.0187018,1.312e-05,9.18977e-06,5.15474e-06],[0.00465317,5.99247e-06,4.19114e-06,2.34539e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #492 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.387e+00 -2.118e-03 -1.471e-03 -8.136e-04 / CHEB/ 2.380e+00 1.794e-03 1.244e-03 6.862e-04 / CHEB/ 1.444e-01 -4.754e-04 -3.285e-04 -1.803e-04 / CHEB/ 5.581e-02 3.511e-05 2.376e-05 1.257e-05 / CHEB/ 1.870e-02 1.312e-05 9.190e-06 5.155e-06 / CHEB/ 4.653e-03 5.992e-06 4.191e-06 2.345e-06 / DUPLICATE
3435. O2(157) + CF3CCH(84) ⇔ O2(4) + CF3CCH(84) PDepNetwork #491
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.0+2.9+4.0+4.5
log10(k(10 bar)/[mole,m,s]) +0.0+2.9+4.0+4.5
Chebyshev(coeffs=[[6.51861,-0.018397,-0.0126459,-0.00687611],[4.17859,0.0177638,0.0121562,0.00655965],[0.152123,4.15207e-05,7.54535e-05,8.4209e-05],[0.0434267,-0.000421929,-0.000290377,-0.000158166],[0.0188819,-0.000249806,-0.000173455,-9.5919e-05],[0.00870736,-7.4939e-05,-5.25322e-05,-2.95053e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #491 ! Flux pairs: CF3CCH(84), CF3CCH(84); O2(157), O2(4); O2(157)+CF3CCH(84)(+M)=O2(4)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.519e+00 -1.840e-02 -1.265e-02 -6.876e-03 / CHEB/ 4.179e+00 1.776e-02 1.216e-02 6.560e-03 / CHEB/ 1.521e-01 4.152e-05 7.545e-05 8.421e-05 / CHEB/ 4.343e-02 -4.219e-04 -2.904e-04 -1.582e-04 / CHEB/ 1.888e-02 -2.498e-04 -1.735e-04 -9.592e-05 / CHEB/ 8.707e-03 -7.494e-05 -5.253e-05 -2.951e-05 / DUPLICATE
3496. CO2(16) + 2-BTP(1) ⇔ CO2(16) + S(164) PDepNetwork #215
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.6-11.1-4.6-1.3
log10(k(10 bar)/[mole,m,s]) -30.6-11.2-4.6-1.3
Chebyshev(coeffs=[[-21.7875,-0.0235051,-0.0161305,-0.00874623],[28.2657,0.018394,0.0125386,0.00672083],[0.23737,0.001751,0.00125316,0.000726915],[0.0132662,0.000868117,0.000602526,0.000332994],[-0.0170523,0.000218045,0.000153462,8.67471e-05],[-0.0133478,-5.18531e-05,-3.44362e-05,-1.76072e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #215 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.179e+01 -2.351e-02 -1.613e-02 -8.746e-03 / CHEB/ 2.827e+01 1.839e-02 1.254e-02 6.721e-03 / CHEB/ 2.374e-01 1.751e-03 1.253e-03 7.269e-04 / CHEB/ 1.327e-02 8.681e-04 6.025e-04 3.330e-04 / CHEB/ -1.705e-02 2.180e-04 1.535e-04 8.675e-05 / CHEB/ -1.335e-02 -5.185e-05 -3.444e-05 -1.761e-05 / DUPLICATE
3533. CO2(16) + 2-BTP(1) ⇔ CO2(16) + S(164) PDepNetwork #214
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.2-11.1-5.0-1.8
log10(k(10 bar)/[mole,m,s]) -29.2-11.1-5.0-1.8
Chebyshev(coeffs=[[-20.6678,-0.0225052,-0.0154274,-0.00834952],[26.4693,0.0210623,0.0143549,0.00769197],[0.178902,-0.000281629,-0.000127168,-8.1061e-06],[0.0491752,-0.000463015,-0.000319992,-0.000175504],[0.0209396,-0.000176089,-0.000122776,-6.83588e-05],[0.007915,-3.64321e-05,-2.55244e-05,-1.43237e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #214 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.067e+01 -2.251e-02 -1.543e-02 -8.350e-03 / CHEB/ 2.647e+01 2.106e-02 1.435e-02 7.692e-03 / CHEB/ 1.789e-01 -2.816e-04 -1.272e-04 -8.106e-06 / CHEB/ 4.918e-02 -4.630e-04 -3.200e-04 -1.755e-04 / CHEB/ 2.094e-02 -1.761e-04 -1.228e-04 -6.836e-05 / CHEB/ 7.915e-03 -3.643e-05 -2.552e-05 -1.432e-05 / DUPLICATE
3572. CO2(16) + 2-BTP(1) ⇔ CO2(16) + S(164) PDepNetwork #213
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.4-8.6-3.0-0.2
log10(k(10 bar)/[mole,m,s]) -25.4-8.6-3.0-0.2
Chebyshev(coeffs=[[-17.06,-0.0239422,-0.0164062,-0.00887337],[24.4171,0.0215904,0.0147084,0.00787545],[0.107152,0.00136996,0.00100713,0.000607731],[-0.0101768,-2.22015e-05,-1.00219e-05,-5.53073e-07],[-0.0063119,-0.000334831,-0.000229979,-0.000124875],[0.00022247,-0.000207733,-0.000144041,-7.94691e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #213 ! Flux pairs: 2-BTP(1), S(164); CO2(16), CO2(16); CO2(16)+2-BTP(1)(+M)=CO2(16)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.706e+01 -2.394e-02 -1.641e-02 -8.873e-03 / CHEB/ 2.442e+01 2.159e-02 1.471e-02 7.875e-03 / CHEB/ 1.072e-01 1.370e-03 1.007e-03 6.077e-04 / CHEB/ -1.018e-02 -2.220e-05 -1.002e-05 -5.531e-07 / CHEB/ -6.312e-03 -3.348e-04 -2.300e-04 -1.249e-04 / CHEB/ 2.225e-04 -2.077e-04 -1.440e-04 -7.947e-05 / DUPLICATE
3603. O2(157) + S(125) ⇔ O2(4) + S(125) PDepNetwork #494
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.9+3.6+4.5+4.9
log10(k(10 bar)/[mole,m,s]) +0.9+3.6+4.5+4.9
Chebyshev(coeffs=[[7.19452,-0.0106519,-0.00734815,-0.00401956],[4.06398,0.00833511,0.00571607,0.00309568],[-0.0615705,-0.00140872,-0.000954215,-0.000505838],[-0.00507668,-0.00030096,-0.000211165,-0.000118757],[-0.00336697,-8.00349e-05,-5.54872e-05,-3.0608e-05],[-0.00611657,3.39924e-05,2.34491e-05,1.28265e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #494 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.195e+00 -1.065e-02 -7.348e-03 -4.020e-03 / CHEB/ 4.064e+00 8.335e-03 5.716e-03 3.096e-03 / CHEB/ -6.157e-02 -1.409e-03 -9.542e-04 -5.058e-04 / CHEB/ -5.077e-03 -3.010e-04 -2.112e-04 -1.188e-04 / CHEB/ -3.367e-03 -8.003e-05 -5.549e-05 -3.061e-05 / CHEB/ -6.117e-03 3.399e-05 2.345e-05 1.283e-05 / DUPLICATE
3626. O2(157) + S(125) ⇔ O2(4) + S(125) PDepNetwork #493
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+5.0+5.5+5.8
log10(k(10 bar)/[mole,m,s]) +3.7+5.0+5.5+5.8
Chebyshev(coeffs=[[10.0448,-0.00584739,-0.00405723,-0.00224093],[1.77296,0.00135973,0.000938273,0.000513496],[0.150846,-0.000402226,-0.000276626,-0.000150537],[0.027166,0.000262314,0.000181191,9.93309e-05],[0.00553181,0.000135046,9.35439e-05,5.15217e-05],[0.000629527,6.08614e-05,4.22112e-05,2.32982e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #493 ! Flux pairs: S(125), S(125); O2(157), O2(4); O2(157)+S(125)(+M)=O2(4)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.004e+01 -5.847e-03 -4.057e-03 -2.241e-03 / CHEB/ 1.773e+00 1.360e-03 9.383e-04 5.135e-04 / CHEB/ 1.508e-01 -4.022e-04 -2.766e-04 -1.505e-04 / CHEB/ 2.717e-02 2.623e-04 1.812e-04 9.933e-05 / CHEB/ 5.532e-03 1.350e-04 9.354e-05 5.152e-05 / CHEB/ 6.295e-04 6.086e-05 4.221e-05 2.330e-05 / DUPLICATE
354. S(144) + S(127) ⇔ 2-BTP(1) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(144)+S(127)=2-BTP(1)+2-BTP(1) 1.916180e+15 -0.546 0.000
357. BrO2(145) + S(127) ⇔ O2(4) + 2-BTP(1) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+7.5+7.1+6.8
Arrhenius(A=(1.53024e+14,'m^3/(mol*s)'), n=-2.23466, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi',), comment="""Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi""")
H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -9.48
G298 (kcal/mol) = -75.23
! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_Ext-3BrCClO-R_N-4R!H->Cl_1BrClO-u0_N-1BrClO->Br_Sp-4BrCFINOPSSi-3BrBrCCClFINOOPSSi BrO2(145)+S(127)=O2(4)+2-BTP(1) 1.530240e+20 -2.235 0.000
364. 2-BTP(1) ⇔ BR(90) + S(127) PDepNetwork #1
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.4-4.3+1.6+4.2
log10(k(10 bar)/[mole,m,s]) -22.4-4.3+1.6+4.5
Chebyshev(coeffs=[[-20.0725,0.145865,-0.0342301,0.00306853],[26.1817,0.274,-0.0624992,0.00487312],[-0.211166,0.226551,-0.046933,0.00175125],[-0.159518,0.16376,-0.0274203,-0.00168205],[-0.107054,0.102018,-0.0100479,-0.00399121],[-0.063302,0.0533618,0.0012344,-0.00457716]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 34.41
G298 (kcal/mol) = 68.43
! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), BR(90); 2-BTP(1), S(127); 2-BTP(1)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.007e+01 1.459e-01 -3.423e-02 3.069e-03 / CHEB/ 2.618e+01 2.740e-01 -6.250e-02 4.873e-03 / CHEB/ -2.112e-01 2.266e-01 -4.693e-02 1.751e-03 / CHEB/ -1.595e-01 1.638e-01 -2.742e-02 -1.682e-03 / CHEB/ -1.071e-01 1.020e-01 -1.005e-02 -3.991e-03 / CHEB/ -6.330e-02 5.336e-02 1.234e-03 -4.577e-03 /
526. H(8) + 2-BTP(1) ⇔ HBR(92) + S(127) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.3+7.1+7.6
Arrhenius(A=(8.90982e+08,'cm^3/(mol*s)'), n=1.65484, Ea=(30.45,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in Br_Abstraction/training This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] family: Br_Abstraction""")
H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = 12.65
G298 (kcal/mol) = -12.49
! Template reaction: Br_Abstraction ! Flux pairs: 2-BTP(1), S(127); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05692, dn = +|- 0.00727358, dEa = +|- 0.0395826 kJ/molMatched reaction 48 C3H2BrF3 + H <=> BrH-2 + C3H2F3 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_1C-u0_Ext-1C-R_Sp-4R!H=1C_Ext-1C-R_Ext-5R!H-R] ! family: Br_Abstraction H(8)+2-BTP(1)=HBR(92)+S(127) 8.909820e+08 1.655 7.278
1168. S(559) + S(127) ⇔ CH2CO(28) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.820015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -63.67
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -61.98
! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(559), CH2CO(28); ! Estimated from node Root_N-4R->F S(559)+S(127)=CH2CO(28)+2-BTP(1) 1.916180e+15 -0.546 0.196
1440. S(132) ⇔ BR(90) + S(127) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.4+5.7+7.3+7.9
log10(k(10 bar)/[mole,m,s]) +1.4+5.8+7.5+8.4
Chebyshev(coeffs=[[2.35995,0.266324,-0.0670344,-0.00800242],[5.45051,0.522988,-0.0851373,-0.000795947],[0.402901,0.390158,-0.0409251,-0.00235972],[-0.11388,0.222844,-0.00748143,-0.00710234],[-0.0731802,0.0896881,0.00900026,-0.00858593],[-0.0394389,0.0195077,0.0142426,-0.00527024]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 4.20
S298 (cal/mol*K) = 29.30
G298 (kcal/mol) = -4.53
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), BR(90); S(132), S(127); S(132)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.360e+00 2.663e-01 -6.703e-02 -8.002e-03 / CHEB/ 5.451e+00 5.230e-01 -8.514e-02 -7.959e-04 / CHEB/ 4.029e-01 3.902e-01 -4.093e-02 -2.360e-03 / CHEB/ -1.139e-01 2.228e-01 -7.481e-03 -7.102e-03 / CHEB/ -7.318e-02 8.969e-02 9.000e-03 -8.586e-03 / CHEB/ -3.944e-02 1.951e-02 1.424e-02 -5.270e-03 /
1557. CH3(19) + S(127) ⇔ CH4(3) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] family: Disproportionation""")
H298 (kcal/mol) = -63.46
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -61.23
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3(19), CH4(3); ! Matched reaction 174 C3H2F3 + CH3-2 <=> C3HF3 + CH4 in Disproportionation/training ! This reaction matched rate rule [Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H] ! family: Disproportionation CH3(19)+S(127)=CH4(3)+CF3CCH(84) 1.000000e+13 0.000 0.000
1780. 2-BTP(1) + S(127) ⇔ S(186) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.4+4.9+5.2
Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(5.05577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")
H298 (kcal/mol) = -42.86
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = -33.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(186); S(127), S(186); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(186) 2.520000e+03 2.410 1.208
1785. S(164) + S(127) ⇔ S(186) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(2.81979e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")
H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -45.14
G298 (kcal/mol) = -85.55
! Template reaction: R_Recombination ! Flux pairs: S(127), S(186); S(164), S(186); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(186) 2.819790e+13 -0.127 0.000
1809. S(127) + S(137) ⇔ 2-BTP(1) + S(186) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -72.19
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -70.01
! Template reaction: Disproportionation-Y ! Flux pairs: S(137), S(186); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(137)=2-BTP(1)+S(186) 1.916180e+15 -0.546 0.000
1864. 2-BTP(1) + S(127) ⇔ S(724) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.3+4.8+5.2
Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(6.07735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")
H298 (kcal/mol) = -40.82
S298 (cal/mol*K) = -37.56
G298 (kcal/mol) = -29.63
! Template reaction: R_Addition_MultipleBond ! Flux pairs: 2-BTP(1), S(724); S(127), S(724); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C 2-BTP(1)+S(127)=S(724) 2.520000e+03 2.410 1.453
1869. S(164) + S(127) ⇔ S(724) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.0+7.0
Arrhenius(A=(2.81979e+07,'m^3/(mol*s)'), n=-0.126529, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C""")
H298 (kcal/mol) = -96.96
S298 (cal/mol*K) = -49.76
G298 (kcal/mol) = -82.13
! Template reaction: R_Recombination ! Flux pairs: S(127), S(724); S(164), S(724); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_2CF->C S(164)+S(127)=S(724) 2.819790e+13 -0.127 0.000
1896. S(774) ⇔ S(127) + S(127) PDepNetwork #446
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.5-6.6+0.7+4.0
log10(k(10 bar)/[mole,m,s]) -30.3-6.2+1.4+4.9
Chebyshev(coeffs=[[-27.921,0.794616,-0.109979,-0.00757746],[34.7614,0.793583,-0.0539247,7.20776e-05],[-0.672128,0.267102,0.0254063,-0.0226085],[-0.233895,0.0438502,0.0482292,-0.0146062],[-0.115796,0.00973133,0.0292863,0.00520156],[-0.0795333,0.0146344,0.0085906,0.0103123]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 113.49
S298 (cal/mol*K) = 51.47
G298 (kcal/mol) = 98.15
! PDep reaction: PDepNetwork #446 ! Flux pairs: S(774), S(127); S(774), S(127); S(774)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.792e+01 7.946e-01 -1.100e-01 -7.577e-03 / CHEB/ 3.476e+01 7.936e-01 -5.392e-02 7.208e-05 / CHEB/ -6.721e-01 2.671e-01 2.541e-02 -2.261e-02 / CHEB/ -2.339e-01 4.385e-02 4.823e-02 -1.461e-02 / CHEB/ -1.158e-01 9.731e-03 2.929e-02 5.202e-03 / CHEB/ -7.953e-02 1.463e-02 8.591e-03 1.031e-02 /
1910. S(127) + S(724) ⇔ 2-BTP(1) + S(774) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -72.67
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -68.53
! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(724)=2-BTP(1)+S(774) 1.916180e+15 -0.546 0.000
1990. S(164) ⇔ BR(90) + S(127) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.2+2.1+4.7+5.8
log10(k(10 bar)/[mole,m,s]) -6.2+1.1+3.9+5.2
Chebyshev(coeffs=[[-3.93902,-1.65419,-0.118693,0.0387738],[9.88959,0.49502,-0.120925,0.0207974],[0.303564,0.350691,-0.0654167,0.00275923],[-0.0716808,0.2164,-0.0272246,-0.00456498],[-0.134356,0.106298,-0.00182063,-0.006831],[-0.0961013,0.0351348,0.0100355,-0.00575177]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 22.54
S298 (cal/mol*K) = 22.21
G298 (kcal/mol) = 15.92
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), BR(90); S(164), S(127); S(164)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.939e+00 -1.654e+00 -1.187e-01 3.877e-02 / CHEB/ 9.890e+00 4.950e-01 -1.209e-01 2.080e-02 / CHEB/ 3.036e-01 3.507e-01 -6.542e-02 2.759e-03 / CHEB/ -7.168e-02 2.164e-01 -2.722e-02 -4.565e-03 / CHEB/ -1.344e-01 1.063e-01 -1.821e-03 -6.831e-03 / CHEB/ -9.610e-02 3.513e-02 1.004e-02 -5.752e-03 /
2575. S(787) ⇔ S(127) + S(127) PDepNetwork #472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.3-5.7+0.8+3.7
log10(k(10 bar)/[mole,m,s]) -27.8-5.5+1.3+4.4
Chebyshev(coeffs=[[-25.4418,-0.0142917,-0.363734,-0.0104347],[31.6946,1.40708,0.0490222,-0.0540208],[-0.71771,0.319486,0.0909869,-0.00468131],[-0.289479,0.00555233,0.0562711,0.00359361],[-0.105334,0.0254511,0.0289723,0.00657944],[-0.0627842,0.0573061,0.0164141,0.00614968]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.19
S298 (cal/mol*K) = 43.55
G298 (kcal/mol) = 89.21
! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), S(127); S(787), S(127); S(787)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.544e+01 -1.429e-02 -3.637e-01 -1.043e-02 / CHEB/ 3.169e+01 1.407e+00 4.902e-02 -5.402e-02 / CHEB/ -7.177e-01 3.195e-01 9.099e-02 -4.681e-03 / CHEB/ -2.895e-01 5.552e-03 5.627e-02 3.594e-03 / CHEB/ -1.053e-01 2.545e-02 2.897e-02 6.579e-03 / CHEB/ -6.278e-02 5.731e-02 1.641e-02 6.150e-03 /
2664. S(788) ⇔ S(127) + S(127) PDepNetwork #473
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.0-6.2+0.9+4.0
log10(k(10 bar)/[mole,m,s]) -28.9-5.9+1.4+4.6
Chebyshev(coeffs=[[-26.5208,0.591152,-0.231389,-0.0587257],[32.9274,0.728454,-0.0817943,-0.00268071],[-0.491793,0.215414,-6.43572e-05,-0.0286187],[-0.275833,0.0486061,0.0503736,-0.0139724],[-0.144119,0.050502,0.0490268,0.0100301],[-0.0626286,0.0531517,0.0257999,0.0131509]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 104.43
S298 (cal/mol*K) = 50.25
G298 (kcal/mol) = 89.45
! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), S(127); S(788), S(127); S(788)(+M)=S(127)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.652e+01 5.912e-01 -2.314e-01 -5.873e-02 / CHEB/ 3.293e+01 7.285e-01 -8.179e-02 -2.681e-03 / CHEB/ -4.918e-01 2.154e-01 -6.436e-05 -2.862e-02 / CHEB/ -2.758e-01 4.861e-02 5.037e-02 -1.397e-02 / CHEB/ -1.441e-01 5.050e-02 4.903e-02 1.003e-02 / CHEB/ -6.263e-02 5.315e-02 2.580e-02 1.315e-02 /
3661. O2(4) + S(127) ⇔ HO2(13) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+2.1+3.8+4.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(23900,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -7.65
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -7.69
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O2(4), HO2(13); ! Matched reaction 170 C3H2F3 + O2 <=> C3HF3 + HO2 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C] ! family: Disproportionation O2(4)+S(127)=HO2(13)+CF3CCH(84) 2.000000e+13 0.000 23.900
8210. H(8) + CF3CCH(84) ⇔ S(127) PDepNetwork #656
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+7.2+6.7+6.2
log10(k(10 bar)/[mole,m,s]) +6.8+7.5+7.3+7.0
Chebyshev(coeffs=[[12.4096,0.544954,-0.0673083,0.00320237],[0.215743,0.815926,-0.0547279,-0.0096843],[-0.515393,0.369326,0.0261708,-0.0107045],[-0.256686,0.0860583,0.0330024,0.000815574],[-0.0818784,-0.0121411,0.0103813,0.00492627],[-0.00578555,-0.0215359,-0.00301071,0.00200318]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -41.52
S298 (cal/mol*K) = -21.83
G298 (kcal/mol) = -35.01
! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(127); CF3CCH(84), S(127); H(8)+CF3CCH(84)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.241e+01 5.450e-01 -6.731e-02 3.202e-03 / CHEB/ 2.157e-01 8.159e-01 -5.473e-02 -9.684e-03 / CHEB/ -5.154e-01 3.693e-01 2.617e-02 -1.070e-02 / CHEB/ -2.567e-01 8.606e-02 3.300e-02 8.156e-04 / CHEB/ -8.188e-02 -1.214e-02 1.038e-02 4.926e-03 / CHEB/ -5.786e-03 -2.154e-02 -3.011e-03 2.003e-03 /
3684. O2(4) + S(127) ⇔ O(9) + S(1329) PDepNetwork #496
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.7+6.7+6.7
log10(k(10 bar)/[mole,m,s]) +6.1+6.5+6.6+6.6
Chebyshev(coeffs=[[12.3836,-0.594985,-0.144605,0.00111889],[0.305975,0.578878,0.108016,-0.0184927],[-0.031407,0.0312815,0.0236328,0.00650696],[-0.0256701,-0.00781424,0.00879341,0.00503264],[-0.00688416,-0.000675536,0.00652929,0.00381576],[-0.00514709,-0.00782582,-0.00230706,0.0010255]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -6.86
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -5.50
! PDep reaction: PDepNetwork #496 ! Flux pairs: S(127), S(1329); O2(4), O(9); O2(4)+S(127)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.238e+01 -5.950e-01 -1.446e-01 1.119e-03 / CHEB/ 3.060e-01 5.789e-01 1.080e-01 -1.849e-02 / CHEB/ -3.141e-02 3.128e-02 2.363e-02 6.507e-03 / CHEB/ -2.567e-02 -7.814e-03 8.793e-03 5.033e-03 / CHEB/ -6.884e-03 -6.755e-04 6.529e-03 3.816e-03 / CHEB/ -5.147e-03 -7.826e-03 -2.307e-03 1.026e-03 /
7137. CF3(45) + CH2CO(28) ⇔ S(1329) PDepNetwork #606
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+3.7+3.6+3.4
log10(k(10 bar)/[mole,m,s]) +2.9+4.0+4.2+4.1
Chebyshev(coeffs=[[8.6852,0.498127,-0.068128,-0.0020402],[0.9517,0.816239,-0.0860243,-0.0112098],[-0.358193,0.437961,0.00072289,-0.0161486],[-0.178974,0.124614,0.0409453,-0.00734658],[-0.0398252,-0.0165034,0.0294028,0.00361313],[0.0112623,-0.0351192,0.00554802,0.00576454]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.46
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -20.67
! PDep reaction: PDepNetwork #606 ! Flux pairs: CF3(45), S(1329); CH2CO(28), S(1329); CF3(45)+CH2CO(28)(+M)=S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.685e+00 4.981e-01 -6.813e-02 -2.040e-03 / CHEB/ 9.517e-01 8.162e-01 -8.602e-02 -1.121e-02 / CHEB/ -3.582e-01 4.380e-01 7.229e-04 -1.615e-02 / CHEB/ -1.790e-01 1.246e-01 4.095e-02 -7.347e-03 / CHEB/ -3.983e-02 -1.650e-02 2.940e-02 3.613e-03 / CHEB/ 1.126e-02 -3.512e-02 5.548e-03 5.765e-03 /
3739. S(1329) ⇔ O(9) + S(127) PDepNetwork #497
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -47.9-17.5-7.3-2.4
log10(k(10 bar)/[mole,m,s]) -46.9-16.5-6.3-1.4
Chebyshev(coeffs=[[-43.5356,1.99855,-0.00100363,-0.00055412],[43.9837,-0.00254653,-0.00176645,-0.000975228],[0.262735,-0.0016854,-0.00116898,-0.000645257],[-0.0803158,-0.00072296,-0.000501337,-0.000276637],[-0.0769885,-3.11409e-05,-2.15868e-05,-1.19043e-05],[-0.0475139,0.000259068,0.000179504,9.89153e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 126.00
S298 (cal/mol*K) = 32.53
G298 (kcal/mol) = 116.30
! PDep reaction: PDepNetwork #497 ! Flux pairs: S(1329), O(9); S(1329), S(127); S(1329)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.354e+01 1.999e+00 -1.004e-03 -5.541e-04 / CHEB/ 4.398e+01 -2.547e-03 -1.766e-03 -9.752e-04 / CHEB/ 2.627e-01 -1.685e-03 -1.169e-03 -6.453e-04 / CHEB/ -8.032e-02 -7.230e-04 -5.013e-04 -2.766e-04 / CHEB/ -7.699e-02 -3.114e-05 -2.159e-05 -1.190e-05 / CHEB/ -4.751e-02 2.591e-04 1.795e-04 9.892e-05 /
1972. CF3(45) + CH4(3) ⇔ CHF3(42) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.6+6.1+7.0
Arrhenius(A=(5.78389e-05,'cm^3/(mol*s)'), n=5.46824, Ea=(30.1798,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] family: H_Abstraction""")
H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -1.04
! Template reaction: H_Abstraction ! Flux pairs: CH4(3), CH3(19); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.7703, dn = +|- 0.13387, dEa = +|- 0.728518 kJ/molMatched reaction 3559 CF3-2 + CH4 <=> CHF3-2 + CH3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_6ClF->F] ! family: H_Abstraction CF3(45)+CH4(3)=CHF3(42)+CH3(19) 5.783890e-05 5.468 7.213
3757. HO2(13) + CF3(45) ⇔ O2(4) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.9+6.5+6.9
Arrhenius(A=(65.2819,'cm^3/(mol*s)'), n=3.36263, Ea=(0.558479,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] family: H_Abstraction""")
H298 (kcal/mol) = -56.65
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -54.59
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HO2(13), O2(4); ! Fitted to 50 data points; dA = *|/ 1.03758, dn = +|- 0.00484612, dEa = +|- 0.0263724 kJ/molMatched reaction 3683 CF3-2 + HO2-4 <=> CHF3-2 + O2-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_N-7R!H-u0] ! family: H_Abstraction HO2(13)+CF3(45)=O2(4)+CHF3(42) 6.528190e+01 3.363 0.133
3758. CHF3(42) ⇔ H(8) + CF3(45) PDepNetwork #500
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.7-9.1-1.4+2.1
log10(k(10 bar)/[mole,m,s]) -32.7-8.9-1.1+2.6
Chebyshev(coeffs=[[-29.6117,0.300568,-0.0536149,0.00343101],[34.1374,0.490748,-0.0690533,-0.00173331],[-0.148337,0.283416,-0.0130154,-0.00803025],[-0.16038,0.120604,0.0126313,-0.00479521],[-0.0925771,0.0373015,0.0124466,3.36722e-06],[-0.0452538,0.00699712,0.0054983,0.00160493]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 105.82
S298 (cal/mol*K) = 28.63
G298 (kcal/mol) = 97.29
! PDep reaction: PDepNetwork #500 ! Flux pairs: CHF3(42), H(8); CHF3(42), CF3(45); CHF3(42)(+M)=H(8)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.961e+01 3.006e-01 -5.361e-02 3.431e-03 / CHEB/ 3.414e+01 4.907e-01 -6.905e-02 -1.733e-03 / CHEB/ -1.483e-01 2.834e-01 -1.302e-02 -8.030e-03 / CHEB/ -1.604e-01 1.206e-01 1.263e-02 -4.795e-03 / CHEB/ -9.258e-02 3.730e-02 1.245e-02 3.367e-06 / CHEB/ -4.525e-02 6.997e-03 5.498e-03 1.605e-03 /
3771. H(8) + 2-BTP(1) ⇔ H(8) + S(164) PDepNetwork #36
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.7-1.8+0.7+1.6
log10(k(10 bar)/[mole,m,s]) -12.2-2.0+0.7+1.6
Chebyshev(coeffs=[[-5.31905,-0.566743,-0.234643,-0.0313792],[14.6622,0.467309,0.155027,-0.0111544],[-0.854387,0.0940877,0.0560314,0.0172684],[-0.335635,-0.0276157,-0.000357999,0.0100069],[-0.138747,-0.0314741,-0.0133807,-0.000340162],[-0.0536367,-0.0108817,-0.0077052,-0.00335781]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #36 ! Flux pairs: 2-BTP(1), S(164); H(8), H(8); H(8)+2-BTP(1)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.319e+00 -5.667e-01 -2.346e-01 -3.138e-02 / CHEB/ 1.466e+01 4.673e-01 1.550e-01 -1.115e-02 / CHEB/ -8.544e-01 9.409e-02 5.603e-02 1.727e-02 / CHEB/ -3.356e-01 -2.762e-02 -3.580e-04 1.001e-02 / CHEB/ -1.387e-01 -3.147e-02 -1.338e-02 -3.402e-04 / CHEB/ -5.364e-02 -1.088e-02 -7.705e-03 -3.358e-03 /
3824. CH(7) ⇔ H(8) + C(6) PDepNetwork #501
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.8-7.6-1.9+0.9
log10(k(10 bar)/[mole,m,s]) -24.1-6.8-1.1+1.8
Chebyshev(coeffs=[[-22.7263,1.66822,-0.113303,-0.00780024],[25.3478,0.127356,0.0591277,0.00068561],[-0.0914365,0.0242865,0.00312924,-0.00396643],[-0.0290024,-0.0071052,-0.000954648,0.00179825],[-0.0242858,0.00707756,0.000760382,-0.000659111],[-0.0153428,0.00761038,0.000608214,-0.00101197]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 81.04
S298 (cal/mol*K) = 19.25
G298 (kcal/mol) = 75.30
! PDep reaction: PDepNetwork #501 ! Flux pairs: CH(7), H(8); CH(7), C(6); CH(7)(+M)=H(8)+C(6)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.273e+01 1.668e+00 -1.133e-01 -7.800e-03 / CHEB/ 2.535e+01 1.274e-01 5.913e-02 6.856e-04 / CHEB/ -9.144e-02 2.429e-02 3.129e-03 -3.966e-03 / CHEB/ -2.900e-02 -7.105e-03 -9.546e-04 1.798e-03 / CHEB/ -2.429e-02 7.078e-03 7.604e-04 -6.591e-04 / CHEB/ -1.534e-02 7.610e-03 6.082e-04 -1.012e-03 /
1044. S(495) + S(127) ⇔ C2H2(23) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -69.26
! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(495), C2H2(23); ! Estimated from node Root_N-4R->F S(495)+S(127)=C2H2(23)+2-BTP(1) 1.916180e+15 -0.546 0.000
3911. S(495) ⇔ S(129) PDepNetwork #502
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.1+0.5+3.0+3.9
log10(k(10 bar)/[mole,m,s]) -7.0+1.8+4.5+5.5
Chebyshev(coeffs=[[-7.13811,2.45775,-0.0808513,0.00586009],[12.0315,0.66378,-0.070324,-0.00865759],[-0.260443,0.292124,0.0149759,-0.0116153],[-0.21539,0.077594,0.0266801,-0.000765298],[-0.139233,0.00560675,0.0110871,0.00354103],[-0.0737574,-0.00719009,0.00109869,0.00189209]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -2.28
! PDep reaction: PDepNetwork #502 ! Flux pairs: S(495), S(129); S(495)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.138e+00 2.458e+00 -8.085e-02 5.860e-03 / CHEB/ 1.203e+01 6.638e-01 -7.032e-02 -8.658e-03 / CHEB/ -2.604e-01 2.921e-01 1.498e-02 -1.162e-02 / CHEB/ -2.154e-01 7.759e-02 2.668e-02 -7.653e-04 / CHEB/ -1.392e-01 5.607e-03 1.109e-02 3.541e-03 / CHEB/ -7.376e-02 -7.190e-03 1.099e-03 1.892e-03 /
9125. BR(90) + C2H2(23) ⇔ S(129) PDepNetwork #710
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.7-0.7+1.3+2.1
log10(k(10 bar)/[mole,m,s]) -7.7-0.3+1.9+2.8
Chebyshev(coeffs=[[-1.10732,0.509196,-0.081543,0.00545131],[10.0744,0.732211,-0.06442,-0.0101224],[-0.320312,0.312364,0.0236557,-0.0113845],[-0.18205,0.0759277,0.0304838,0.000559084],[-0.0810342,0.00140489,0.0108889,0.00415785],[-0.029906,-0.00909979,0.000152274,0.00172945]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -23.03
G298 (kcal/mol) = -1.45
! PDep reaction: PDepNetwork #710 ! Flux pairs: BR(90), S(129); C2H2(23), S(129); BR(90)+C2H2(23)(+M)=S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+00 5.092e-01 -8.154e-02 5.451e-03 / CHEB/ 1.007e+01 7.322e-01 -6.442e-02 -1.012e-02 / CHEB/ -3.203e-01 3.124e-01 2.366e-02 -1.138e-02 / CHEB/ -1.820e-01 7.593e-02 3.048e-02 5.591e-04 / CHEB/ -8.103e-02 1.405e-03 1.089e-02 4.158e-03 / CHEB/ -2.991e-02 -9.100e-03 1.523e-04 1.729e-03 /
3853. C2H2(23) + 2-BTP(1) ⇔ C2H2(23) + S(164) PDepNetwork #304
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-6.1-1.3+1.2
log10(k(10 bar)/[mole,m,s]) -20.1-6.1-1.3+1.2
Chebyshev(coeffs=[[-12.04,-0.0203352,-0.0139892,-0.00761655],[20.3785,0.0146238,0.00999308,0.00537907],[0.258542,0.000647339,0.000478887,0.000291588],[0.0481693,0.000384767,0.000266919,0.000147401],[0.002901,0.000217397,0.000151085,8.36709e-05],[-0.00701178,0.000129034,8.96494e-05,4.96245e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #304 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.204e+01 -2.034e-02 -1.399e-02 -7.617e-03 / CHEB/ 2.038e+01 1.462e-02 9.993e-03 5.379e-03 / CHEB/ 2.585e-01 6.473e-04 4.789e-04 2.916e-04 / CHEB/ 4.817e-02 3.848e-04 2.669e-04 1.474e-04 / CHEB/ 2.901e-03 2.174e-04 1.511e-04 8.367e-05 / CHEB/ -7.012e-03 1.290e-04 8.965e-05 4.962e-05 / DUPLICATE
3889. C2H2(23) + 2-BTP(1) ⇔ C2H2(23) + S(164) PDepNetwork #303
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.4-4.8+0.1+2.5
log10(k(10 bar)/[mole,m,s]) -19.4-4.8+0.1+2.5
Chebyshev(coeffs=[[-11.3056,-0.0225292,-0.0154815,-0.00841341],[21.125,0.0155789,0.0106265,0.00570227],[0.169475,0.00109747,0.000792516,0.000465972],[0.0012151,0.000824825,0.000570598,0.000313621],[-0.0261845,0.00049641,0.000344384,0.000190164],[-0.0250801,0.000277506,0.000192762,0.000106663]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #303 ! Flux pairs: 2-BTP(1), S(164); C2H2(23), C2H2(23); C2H2(23)+2-BTP(1)(+M)=C2H2(23)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -2.253e-02 -1.548e-02 -8.413e-03 / CHEB/ 2.113e+01 1.558e-02 1.063e-02 5.702e-03 / CHEB/ 1.695e-01 1.097e-03 7.925e-04 4.660e-04 / CHEB/ 1.215e-03 8.248e-04 5.706e-04 3.136e-04 / CHEB/ -2.618e-02 4.964e-04 3.444e-04 1.902e-04 / CHEB/ -2.508e-02 2.775e-04 1.928e-04 1.067e-04 / DUPLICATE
3906. S(495) ⇔ BR(90) + C2H2(23) PDepNetwork #502
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.2+9.2+9.4+9.4
log10(k(10 bar)/[mole,m,s]) +8.9+10.1+10.4+10.4
Chebyshev(coeffs=[[8.1352,1.64394,-0.122881,-0.0193885],[1.46353,0.297689,0.087812,0.00290442],[-0.0979562,0.029348,0.0129323,0.00510066],[-0.0593289,0.003761,0.00385735,0.00222681],[-0.0530405,0.00296704,0.00277355,0.00139723],[-0.0373993,0.000770048,0.00149269,0.000847713]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = 22.25
G298 (kcal/mol) = -0.83
! PDep reaction: PDepNetwork #502 ! Flux pairs: S(495), BR(90); S(495), C2H2(23); S(495)(+M)=BR(90)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.135e+00 1.644e+00 -1.229e-01 -1.939e-02 / CHEB/ 1.464e+00 2.977e-01 8.781e-02 2.904e-03 / CHEB/ -9.796e-02 2.935e-02 1.293e-02 5.101e-03 / CHEB/ -5.933e-02 3.761e-03 3.857e-03 2.227e-03 / CHEB/ -5.304e-02 2.967e-03 2.774e-03 1.397e-03 / CHEB/ -3.740e-02 7.700e-04 1.493e-03 8.477e-04 /
4020. C3HF3(637) ⇔ CF3CCH(84) PDepNetwork #503
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+9.2+9.5+9.5
log10(k(10 bar)/[mole,m,s]) +8.5+10.0+10.4+10.4
Chebyshev(coeffs=[[7.71944,1.42625,-0.209836,-0.0263021],[1.98341,0.377402,0.0956567,-0.0208929],[-0.215221,0.0367766,0.00956801,0.00103261],[-0.057413,0.00253951,0.000860668,0.00159208],[-0.0556176,0.0134365,0.00650215,0.00211279],[-0.0451203,0.0105239,0.00675425,0.00234245]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -44.95
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -43.74
! PDep reaction: PDepNetwork #503 ! Flux pairs: C3HF3(637), CF3CCH(84); C3HF3(637)(+M)=CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.719e+00 1.426e+00 -2.098e-01 -2.630e-02 / CHEB/ 1.983e+00 3.774e-01 9.566e-02 -2.089e-02 / CHEB/ -2.152e-01 3.678e-02 9.568e-03 1.033e-03 / CHEB/ -5.741e-02 2.540e-03 8.607e-04 1.592e-03 / CHEB/ -5.562e-02 1.344e-02 6.502e-03 2.113e-03 / CHEB/ -4.512e-02 1.052e-02 6.754e-03 2.342e-03 /
4051. C3HF3(637) ⇔ CF3(45) + C2H(22) PDepNetwork #503
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.4-4.2+2.2+5.4
log10(k(10 bar)/[mole,m,s]) -21.5-3.8+2.8+6.0
Chebyshev(coeffs=[[-18.7997,0.390055,-0.0219724,-0.00984913],[25.3618,0.617051,-0.0521993,-0.015553],[0.432877,0.246315,-0.0699666,-0.00831361],[0.255079,-0.0454794,-0.0503146,0.00641953],[0.000484976,-0.112902,-0.00423649,0.0153108],[-0.0868831,-0.028662,0.0217106,0.00554087]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 79.05
S298 (cal/mol*K) = 37.95
G298 (kcal/mol) = 67.74
! PDep reaction: PDepNetwork #503 ! Flux pairs: C3HF3(637), CF3(45); C3HF3(637), C2H(22); C3HF3(637)(+M)=CF3(45)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.880e+01 3.901e-01 -2.197e-02 -9.849e-03 / CHEB/ 2.536e+01 6.171e-01 -5.220e-02 -1.555e-02 / CHEB/ 4.329e-01 2.463e-01 -6.997e-02 -8.314e-03 / CHEB/ 2.551e-01 -4.548e-02 -5.031e-02 6.420e-03 / CHEB/ 4.850e-04 -1.129e-01 -4.236e-03 1.531e-02 / CHEB/ -8.688e-02 -2.866e-02 2.171e-02 5.541e-03 /
4102. CH2CO(28) + CH2CO(28) ⇔ HCCO(21) + CH2CHO(35) PDepNetwork #332
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.8-20.1-11.7-7.5
log10(k(10 bar)/[mole,m,s]) -43.8-20.1-11.7-7.5
Chebyshev(coeffs=[[-34.1848,-0.000171552,-0.000119397,-6.62815e-05],[34.6103,-0.000146984,-0.000102287,-5.67736e-05],[0.549185,-9.46881e-05,-6.58932e-05,-3.65723e-05],[0.158827,-3.53035e-05,-2.45658e-05,-1.36329e-05],[0.0334714,-3.83587e-06,-2.66817e-06,-1.47981e-06],[-0.00232243,9.26799e-06,6.44969e-06,3.57985e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 68.88
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 68.72
! PDep reaction: PDepNetwork #332 ! Flux pairs: CH2CO(28), CH2CHO(35); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.418e+01 -1.716e-04 -1.194e-04 -6.628e-05 / CHEB/ 3.461e+01 -1.470e-04 -1.023e-04 -5.677e-05 / CHEB/ 5.492e-01 -9.469e-05 -6.589e-05 -3.657e-05 / CHEB/ 1.588e-01 -3.530e-05 -2.457e-05 -1.363e-05 / CHEB/ 3.347e-02 -3.836e-06 -2.668e-06 -1.480e-06 / CHEB/ -2.322e-03 9.268e-06 6.450e-06 3.580e-06 / DUPLICATE
359. HO2(13) + S(130) ⇔ O2(4) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.3+5.9+5.6
Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")
H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = -59.23
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(130)=O2(4)+2-BTP(1) 8.530620e+19 -2.536 0.000
367. 2-BTP(1) ⇔ H(8) + S(130) PDepNetwork #1
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.1-9.2-1.5+2.1
log10(k(10 bar)/[mole,m,s]) -33.1-9.0-1.1+2.7
Chebyshev(coeffs=[[-30.2013,0.429304,-0.0637587,0.0054347],[34.7675,0.678853,-0.0920178,-0.00182537],[-0.357599,0.360254,-0.0425153,-0.00925035],[-0.151923,0.13612,0.000382655,-0.0100685],[-0.0827869,0.0499711,0.0212285,-0.00962368],[-0.0532464,0.0226922,0.0204843,-0.00690147]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.74
S298 (cal/mol*K) = 29.57
G298 (kcal/mol) = 101.93
! PDep reaction: PDepNetwork #1 ! Flux pairs: 2-BTP(1), H(8); 2-BTP(1), S(130); 2-BTP(1)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.020e+01 4.293e-01 -6.376e-02 5.435e-03 / CHEB/ 3.477e+01 6.789e-01 -9.202e-02 -1.825e-03 / CHEB/ -3.576e-01 3.603e-01 -4.252e-02 -9.250e-03 / CHEB/ -1.519e-01 1.361e-01 3.827e-04 -1.007e-02 / CHEB/ -8.279e-02 4.997e-02 2.123e-02 -9.624e-03 / CHEB/ -5.325e-02 2.269e-02 2.048e-02 -6.901e-03 /
528. H(8) + 2-BTP(1) ⇔ H2(10) + S(130) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.8+6.8+7.3
Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(14340,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] family: H_Abstraction""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 4.76
! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); H(8), H2(10); ! Matched reaction 3207 H + C3H2BrF3 <=> H2 + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_3BrClHINOS->H_N-4CNS->N_N-1R-inRing_Ext-4CS-R_5R!H->C_Ext-4CS-R_N-6R!H->F] ! family: H_Abstraction H(8)+2-BTP(1)=H2(10)+S(130) 8.000000e+14 0.000 14.340
540. OH(2) + S(130) ⇔ O(9) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.9+5.6+6.1
Arrhenius(A=(1.28626e-05,'m^3/(mol*s)'), n=3.39388, Ea=(7.4881,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C""")
H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -5.67
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_N-1O-u0_Ext-4C-R_5R!H->C OH(2)+S(130)=O(9)+2-BTP(1) 1.286260e+01 3.394 1.790
616. H2O2(14) + S(130) ⇔ HO2(13) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.6+6.6+6.6
Arrhenius(A=(1.01391e+07,'m^3/(mol*s)'), n=-0.12015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.34492634669090555, var=1.3567142864551448e-11, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0_Ext-4C-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -23.22
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -22.20
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_5BrClFINOPSSi-u0_Ext-4C-R ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+S(130)=HO2(13)+2-BTP(1) 1.013906e+13 -0.120 0.000
700. HCO(17) + S(130) ⇔ CO(15) + 2-BTP(1) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -95.06
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -92.51
! Template reaction: CO_Disproportionation ! Flux pairs: S(130), 2-BTP(1); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(130)=CO(15)+2-BTP(1) 2.000000e+12 -0.000 0.000
871. CH2O(20) + S(130) ⇔ HCO(17) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.5+5.2+5.6
Arrhenius(A=(3.1903e-06,'m^3/(mol*s)'), n=3.3893, Ea=(2.58059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09036043437909472, var=0.5077768045784101, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -22.44
S298 (cal/mol*K) = -0.83
G298 (kcal/mol) = -22.19
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2O(20), HCO(17); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_5BrCO->O ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+S(130)=HCO(17)+2-BTP(1) 3.190300e+00 3.389 0.617
903. CH4(3) + S(130) ⇔ CH3(19) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.5+6.6+7.3
Arrhenius(A=(1.15229e-07,'m^3/(mol*s)'), n=4.45282, Ea=(16.7472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -5.69
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH4(3), CH3(19); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_1BrCHN->C_Ext-4C-R_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 CH4(3)+S(130)=CH3(19)+2-BTP(1) 1.152292e-01 4.453 4.003
995. CH2OH(33) + S(130) ⇔ CH2O(20) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=1.93473e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS""")
H298 (kcal/mol) = -80.67
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -78.22
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+S(130)=CH2O(20)+2-BTP(1) 3.010000e+13 0.000 0.000
996. CH3O(27) + S(130) ⇔ CH2O(20) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -89.75
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -88.00
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(130)=CH2O(20)+2-BTP(1) 7.230000e+13 0.000 0.000
1042. C2H3(29) + S(130) ⇔ C2H2(23) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+07,'m^3/(mol*s)'), n=-0.304179, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14508322974677523, var=0.22718626908316414, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -74.98
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -72.01
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(130)=C2H2(23)+2-BTP(1) 2.768720e+13 -0.304 0.000
1083. CH3OH(26) + S(130) ⇔ CH3O(27) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9-0.5+1.6+2.8
Arrhenius(A=(3.00469e-08,'m^3/(mol*s)'), n=3.77706, Ea=(81.7786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_5R!H->C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_5R!H->C_Ext-4C-R""")
H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -4.49
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH3OH(26), CH3O(27); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_5R!H->C_Ext-4C-R CH3OH(26)+S(130)=CH3O(27)+2-BTP(1) 3.004690e-02 3.777 19.546
1161. CH3CO(34) + S(130) ⇔ CH2CO(28) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.7+6.5+6.3
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(3.11582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.79
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -66.01
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(130)=CH2CO(28)+2-BTP(1) 2.038869e+18 -1.804 0.745
1162. CH2CHO(35) + S(130) ⇔ CH2CO(28) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -73.30
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -72.13
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(130)=CH2CO(28)+2-BTP(1) 9.661000e+09 0.617 0.000
1197. C2H4(30) + S(130) ⇔ C2H3(29) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.7+6.5
Arrhenius(A=(1.78994e-08,'m^3/(mol*s)'), n=4.53379, Ea=(27.4737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_Ext-4C-R_Sp-6R!H-4C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_Ext-4C-R_Sp-6R!H-4C_Ext-4C-R Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -0.30
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -0.68
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H4(30), C2H3(29); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN- ! R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_Ext-4C-R_Sp-6R!H-4C_Ext-4C-R ! Multiplied by reaction path degeneracy 4.0 C2H4(30)+S(130)=C2H3(29)+2-BTP(1) 1.789944e-02 4.534 6.566
1233. C2H5(32) + S(130) ⇔ C2H4(30) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -74.70
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -72.37
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(130)=C2H4(30)+2-BTP(1) 4.560000e+14 -0.700 0.000
1262. C2H6(31) + S(130) ⇔ C2H5(32) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.3+5.3+6.0
Arrhenius(A=(1.67606e-09,'m^3/(mol*s)'), n=4.59267, Ea=(13.6922,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5234210956063029, var=3.322447063268664, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -9.99
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -10.33
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C2H6(31), C2H5(32); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_N-5BrC->Br ! Multiplied by reaction path degeneracy 6.0 C2H6(31)+S(130)=C2H5(32)+2-BTP(1) 1.676058e-03 4.593 3.273
1286. CH3CHO(36) + S(130) ⇔ CH2CHO(35) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.0+5.2+5.8
Arrhenius(A=(0.408783,'m^3/(mol*s)'), n=2.22668, Ea=(43.3193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3380085686522256, var=8.152745037984669, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -14.86
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH3CHO(36), CH2CHO(35); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 3.0 CH3CHO(36)+S(130)=CH2CHO(35)+2-BTP(1) 4.087830e+05 2.227 10.354
1350. OH(2) + 2-BTP(1) ⇔ H2O(5) + S(130) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+6.8+7.0
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(5980,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] family: H_Abstraction""")
H298 (kcal/mol) = -8.02
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -9.00
! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); OH(2), H2O(5); ! Matched reaction 3208 HO + C3H2BrF3 <=> H2O + C3HBrF3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_5BrCClFINPSSi->Br] ! family: H_Abstraction OH(2)+2-BTP(1)=H2O(5)+S(130) 5.000000e+13 0.000 5.980
1443. S(132) ⇔ H(8) + S(130) PDepNetwork #25
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.6+1.9+4.9+6.3
log10(k(10 bar)/[mole,m,s]) -6.5+2.2+5.4+7.1
Chebyshev(coeffs=[[-5.45385,0.588166,-0.0880837,0.010327],[12.3654,0.805001,-0.0539149,-0.0235418],[0.113472,0.3578,-0.0123552,-0.0162728],[0.0482584,0.084758,0.0135531,-0.00469572],[0.0343121,0.00879671,0.0250963,-0.00367779],[-0.0164854,0.00281079,0.0173094,-0.00299823]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 36.26
S298 (cal/mol*K) = 24.46
G298 (kcal/mol) = 28.97
! PDep reaction: PDepNetwork #25 ! Flux pairs: S(132), H(8); S(132), S(130); S(132)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.454e+00 5.882e-01 -8.808e-02 1.033e-02 / CHEB/ 1.237e+01 8.050e-01 -5.391e-02 -2.354e-02 / CHEB/ 1.135e-01 3.578e-01 -1.236e-02 -1.627e-02 / CHEB/ 4.826e-02 8.476e-02 1.355e-02 -4.696e-03 / CHEB/ 3.431e-02 8.797e-03 2.510e-02 -3.678e-03 / CHEB/ -1.649e-02 2.811e-03 1.731e-02 -2.998e-03 /
1575. S(130) + S(127) ⇔ CF3CCH(84) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.6+6.3+6.1
Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(2.68244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -66.92
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.359246e+18 -1.804 0.641 DUPLICATE
1580. S(130) + S(127) ⇔ CF3CCH(84) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -69.23
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -66.92
! Template reaction: Disproportionation-Y ! Flux pairs: S(130), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(130)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000 DUPLICATE
1797. HBR(92) + S(130) ⇔ BR(90) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+3.6+3.7+3.7
Arrhenius(A=(18919.9,'m^3/(mol*s)'), n=-0.120492, Ea=(6.07259,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N""")
H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -21.01
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+S(130)=BR(90)+2-BTP(1) 1.891990e+10 -0.120 1.451
1957. CHF3(42) + S(130) ⇔ CF3(45) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.1+4.4+5.2
Arrhenius(A=(1.3455e-06,'cm^3/(mol*s)'), n=5.29789, Ea=(16.7308,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] family: H_Abstraction""")
H298 (kcal/mol) = -4.92
S298 (cal/mol*K) = -0.94
G298 (kcal/mol) = -4.64
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.39948, dn = +|- 0.114991, dEa = +|- 0.625775 kJ/molMatched reaction 3342 C3HBrF3-2 + CHF3 <=> C3H2BrF3-2 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_8R!H->Br] ! family: H_Abstraction CHF3(42)+S(130)=CF3(45)+2-BTP(1) 1.345500e-06 5.298 3.999
1991. S(164) ⇔ H(8) + S(130) PDepNetwork #449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.4-2.1+2.1+4.0
log10(k(10 bar)/[mole,m,s]) -15.4-2.8+1.6+3.8
Chebyshev(coeffs=[[-12.8264,-1.34966,-0.140117,0.0398292],[17.7132,0.902166,-0.135201,0.00931143],[0.0123156,0.444184,-0.0605602,-0.00957519],[-0.00970049,0.154918,-0.0112441,-0.0102508],[-0.0614177,0.0582249,0.0116312,-0.00923811],[-0.074793,0.0344449,0.0101181,-0.00623059]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 54.60
S298 (cal/mol*K) = 17.37
G298 (kcal/mol) = 49.43
! PDep reaction: PDepNetwork #449 ! Flux pairs: S(164), H(8); S(164), S(130); S(164)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.283e+01 -1.350e+00 -1.401e-01 3.983e-02 / CHEB/ 1.771e+01 9.022e-01 -1.352e-01 9.311e-03 / CHEB/ 1.232e-02 4.442e-01 -6.056e-02 -9.575e-03 / CHEB/ -9.700e-03 1.549e-01 -1.124e-02 -1.025e-02 / CHEB/ -6.142e-02 5.822e-02 1.163e-02 -9.238e-03 / CHEB/ -7.479e-02 3.444e-02 1.012e-02 -6.231e-03 /
4139. O2(4) + S(130) ⇔ BrO2(145) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+3.4+4.8+5.5
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(87.3824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 8.31
! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(130)=BrO2(145)+CF3CCH(84) 3.832360e+15 -0.546 20.885
4823. BR(90) + CF3CCH(84) ⇔ S(130) PDepNetwork #528
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.8+4.6+4.3+4.0
log10(k(10 bar)/[mole,m,s]) +5.4+5.4+5.2+5.0
Chebyshev(coeffs=[[10.5253,1.31082,-0.141629,-0.0152257],[-0.428044,0.648248,0.0790119,-0.00916097],[-0.14417,0.0446806,0.0397471,0.00939131],[-0.074557,-0.00527051,0.0110474,0.00518136],[-0.0557196,-0.00226951,0.00434034,0.00280373],[-0.0201977,-0.00757083,-0.000785095,0.00121769]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = -26.67
G298 (kcal/mol) = -1.51
! PDep reaction: PDepNetwork #528 ! Flux pairs: BR(90), S(130); CF3CCH(84), S(130); BR(90)+CF3CCH(84)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.053e+01 1.311e+00 -1.416e-01 -1.523e-02 / CHEB/ -4.280e-01 6.482e-01 7.901e-02 -9.161e-03 / CHEB/ -1.442e-01 4.468e-02 3.975e-02 9.391e-03 / CHEB/ -7.456e-02 -5.271e-03 1.105e-02 5.181e-03 / CHEB/ -5.572e-02 -2.270e-03 4.340e-03 2.804e-03 / CHEB/ -2.020e-02 -7.571e-03 -7.851e-04 1.218e-03 /
899. CBr(425) + S(127) ⇔ CH3(19) + 2-BTP(1) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+5.4+6.3+6.9
Arrhenius(A=(0.0026651,'m^3/(mol*s)'), n=3.02759, Ea=(20.9413,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R""")
H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = -4.96
G298 (kcal/mol) = -7.00
! Template reaction: Br_Abstraction ! Flux pairs: S(127), 2-BTP(1); CBr(425), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_3BrCClO-u1_3BrCClO->C_Ext-3C-R_Sp-4R!H=3C_Ext-3C-R_Ext-5R!H-R CBr(425)+S(127)=CH3(19)+2-BTP(1) 2.665100e+03 3.028 5.005
4160. CH3(19) + S(144) ⇔ CBr(425) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.5+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.65702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -59.79
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -58.49
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(144)=CBr(425)+2-BTP(1) 1.916180e+15 -0.546 0.396
4161. BrO2(145) + CH3(19) ⇔ O2(4) + CBr(425) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.2+7.6+7.8
Arrhenius(A=(2.94036,'m^3/(mol*s)'), n=2.23507, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C',), comment="""Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C""")
H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -68.22
! Template reaction: Br_Abstraction ! Flux pairs: CH3(19), CBr(425); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br_3BrCClO-u1_N-3BrCClO->O_1ClO->O_N-3BrCCl->Br_3CCl->C BrO2(145)+CH3(19)=O2(4)+CBr(425) 2.940360e+06 2.235 0.000
4163. CBr(425) ⇔ HBR(92) + CH2(S)(25) PDepNetwork #506
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.6-7.8-1.0+2.2
log10(k(10 bar)/[mole,m,s]) -29.0-7.0-0.1+3.1
Chebyshev(coeffs=[[-27.274,1.45408,-0.250094,-0.0471656],[31.9162,0.304646,0.111376,-0.0033309],[-0.428998,0.0945973,0.0469485,0.010102],[-0.230916,0.0211882,0.0145779,0.00670105],[-0.107942,0.00217066,0.00293797,0.00244414],[-0.0481365,-0.00104024,-2.04605e-05,0.00052116]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.38
S298 (cal/mol*K) = 33.94
G298 (kcal/mol) = 92.26
! PDep reaction: PDepNetwork #506 ! Flux pairs: CBr(425), HBR(92); CBr(425), CH2(S)(25); CBr(425)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.727e+01 1.454e+00 -2.501e-01 -4.717e-02 / CHEB/ 3.192e+01 3.046e-01 1.114e-01 -3.331e-03 / CHEB/ -4.290e-01 9.460e-02 4.695e-02 1.010e-02 / CHEB/ -2.309e-01 2.119e-02 1.458e-02 6.701e-03 / CHEB/ -1.079e-01 2.171e-03 2.938e-03 2.444e-03 / CHEB/ -4.814e-02 -1.040e-03 -2.046e-05 5.212e-04 /
6224. BR(90) + CH3(19) ⇔ CBr(425) PDepNetwork #557
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+5.0+5.0+4.9
log10(k(10 bar)/[mole,m,s]) +4.6+5.1+5.2+5.2
Chebyshev(coeffs=[[10.5091,0.269098,-0.0882357,0.0160607],[0.339364,0.389866,-0.0955801,-0.00066858],[-0.183068,0.233463,-0.0351055,-0.0112507],[-0.0990007,0.115425,-0.00265529,-0.00991632],[-0.058434,0.0483491,0.00684475,-0.00474779],[-0.0326983,0.016793,0.00629219,-0.00103505]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -70.20
S298 (cal/mol*K) = -29.45
G298 (kcal/mol) = -61.42
! PDep reaction: PDepNetwork #557 ! Flux pairs: BR(90), CBr(425); CH3(19), CBr(425); BR(90)+CH3(19)(+M)=CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 2.691e-01 -8.824e-02 1.606e-02 / CHEB/ 3.394e-01 3.899e-01 -9.558e-02 -6.686e-04 / CHEB/ -1.831e-01 2.335e-01 -3.511e-02 -1.125e-02 / CHEB/ -9.900e-02 1.154e-01 -2.655e-03 -9.916e-03 / CHEB/ -5.843e-02 4.835e-02 6.845e-03 -4.748e-03 / CHEB/ -3.270e-02 1.679e-02 6.292e-03 -1.035e-03 /
4228. BR(90) + S(127) ⇔ HBR(92) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.7
Arrhenius(A=(3976.96,'m^3/(mol*s)'), n=1.24316, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08266119051449551, var=6.457713872904693, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -45.89
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -45.91
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(127)=HBR(92)+CF3CCH(84) 3.976960e+09 1.243 0.000
4229. H(8) + S(130) ⇔ HBR(92) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.3+7.1+6.9
Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(1.66634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")
H298 (kcal/mol) = -77.95
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -79.41
! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(130)=HBR(92)+CF3CCH(84) 8.953050e+16 -1.200 0.398
9431. CF2(43) + S(125) ⇔ HBR(92) + CF3CCH(84) PDepNetwork #723
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.1-0.5+1.6+2.2
log10(k(10 bar)/[mole,m,s]) -9.4-0.9+1.3+2.0
Chebyshev(coeffs=[[-2.82823,-0.381459,-0.108487,-0.0143135],[12.651,-0.123325,-0.0112013,0.00735183],[-1.00458,0.233504,0.0135191,-0.0163784],[-0.313758,0.0951895,-0.00959078,-0.00324069],[-0.153222,0.0204546,0.0176364,0.000219571],[-0.101777,0.0120992,0.0109288,-0.00588348]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -36.41
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -33.99
! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), CF3CCH(84); CF2(43), HBR(92); CF2(43)+S(125)(+M)=HBR(92)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.828e+00 -3.815e-01 -1.085e-01 -1.431e-02 / CHEB/ 1.265e+01 -1.233e-01 -1.120e-02 7.352e-03 / CHEB/ -1.005e+00 2.335e-01 1.352e-02 -1.638e-02 / CHEB/ -3.138e-01 9.519e-02 -9.591e-03 -3.241e-03 / CHEB/ -1.532e-01 2.045e-02 1.764e-02 2.196e-04 / CHEB/ -1.018e-01 1.210e-02 1.093e-02 -5.883e-03 /
4249. HBR(92) + CF3CCH(84) ⇔ BR(90) + S(127) PDepNetwork #507
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.0-8.6-3.4-0.9
log10(k(10 bar)/[mole,m,s]) -24.0-9.5-4.1-1.4
Chebyshev(coeffs=[[-14.4526,-1.69366,-0.046068,0.00272561],[20.2428,0.551223,-0.0791492,0.00272352],[0.694914,0.398956,-0.0480971,-0.00313878],[0.0192505,0.226819,-0.0155512,-0.00772939],[-0.0642943,0.094752,0.00606859,-0.00869433],[-0.044984,0.0225978,0.0142163,-0.00680207]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 45.89
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = 45.91
! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(127); HBR(92), BR(90); HBR(92)+CF3CCH(84)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.445e+01 -1.694e+00 -4.607e-02 2.726e-03 / CHEB/ 2.024e+01 5.512e-01 -7.915e-02 2.724e-03 / CHEB/ 6.949e-01 3.990e-01 -4.810e-02 -3.139e-03 / CHEB/ 1.925e-02 2.268e-01 -1.555e-02 -7.729e-03 / CHEB/ -6.429e-02 9.475e-02 6.069e-03 -8.694e-03 / CHEB/ -4.498e-02 2.260e-02 1.422e-02 -6.802e-03 /
4250. HBR(92) + CF3CCH(84) ⇔ CF3(45) + S(129) PDepNetwork #507
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.7-9.1-3.2-0.3
log10(k(10 bar)/[mole,m,s]) -26.7-9.8-3.7-0.6
Chebyshev(coeffs=[[-17.2232,-1.52509,-0.0464465,0.00141773],[24.1345,0.770083,-0.0704083,-0.00275686],[0.351435,0.413563,-0.0308781,-0.00814741],[0.089558,0.140763,0.00107163,-0.00927724],[0.0159207,0.0237133,0.0164281,-0.00749912],[-0.0196758,-0.00586893,0.0182749,-0.00433693]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 69.76
S298 (cal/mol*K) = 10.35
G298 (kcal/mol) = 66.67
! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(129); HBR(92), CF3(45); HBR(92)+CF3CCH(84)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.722e+01 -1.525e+00 -4.645e-02 1.418e-03 / CHEB/ 2.413e+01 7.701e-01 -7.041e-02 -2.757e-03 / CHEB/ 3.514e-01 4.136e-01 -3.088e-02 -8.147e-03 / CHEB/ 8.956e-02 1.408e-01 1.072e-03 -9.277e-03 / CHEB/ 1.592e-02 2.371e-02 1.643e-02 -7.499e-03 / CHEB/ -1.968e-02 -5.869e-03 1.827e-02 -4.337e-03 /
4251. HBR(92) + CF3CCH(84) ⇔ H(8) + S(130) PDepNetwork #507
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.5-12.3-5.8-2.4
log10(k(10 bar)/[mole,m,s]) -31.3-12.9-6.1-2.6
Chebyshev(coeffs=[[-21.6325,-1.36357,-0.0372057,-0.000176384],[26.4186,0.893773,-0.0594688,-0.00840425],[0.561112,0.316952,-0.0250744,-0.00612971],[0.228989,0.045227,0.0119534,-0.00681087],[0.0423165,-0.00229121,0.0195734,-0.00579615],[-0.0251234,-0.00586826,0.0146253,-0.00103768]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 77.95
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = 79.41
! PDep reaction: PDepNetwork #507 ! Flux pairs: CF3CCH(84), S(130); HBR(92), H(8); HBR(92)+CF3CCH(84)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.163e+01 -1.364e+00 -3.721e-02 -1.764e-04 / CHEB/ 2.642e+01 8.938e-01 -5.947e-02 -8.404e-03 / CHEB/ 5.611e-01 3.170e-01 -2.507e-02 -6.130e-03 / CHEB/ 2.290e-01 4.523e-02 1.195e-02 -6.811e-03 / CHEB/ 4.232e-02 -2.291e-03 1.957e-02 -5.796e-03 / CHEB/ -2.512e-02 -5.868e-03 1.463e-02 -1.038e-03 /
3185. O2(4) + CF3(45) ⇔ CF3O2(820) PDepNetwork #454
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.5+4.7+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.0+5.5+5.0
Chebyshev(coeffs=[[11.5922,0.825878,-0.139547,0.00826232],[-1.09757,0.774695,0.0110269,-0.0261747],[-0.515598,0.229014,0.0541332,-0.00270157],[-0.195991,0.0353896,0.0217716,0.00551712],[-0.0495855,-0.0123189,0.00236908,0.00269779],[0.00294599,-0.0134596,-0.00270097,0.000126938]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -40.67
S298 (cal/mol*K) = -36.49
G298 (kcal/mol) = -29.80
! PDep reaction: PDepNetwork #454 ! Flux pairs: O2(4), CF3O2(820); CF3(45), CF3O2(820); O2(4)+CF3(45)(+M)=CF3O2(820)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.159e+01 8.259e-01 -1.395e-01 8.262e-03 / CHEB/ -1.098e+00 7.747e-01 1.103e-02 -2.617e-02 / CHEB/ -5.156e-01 2.290e-01 5.413e-02 -2.702e-03 / CHEB/ -1.960e-01 3.539e-02 2.177e-02 5.517e-03 / CHEB/ -4.959e-02 -1.232e-02 2.369e-03 2.698e-03 / CHEB/ 2.946e-03 -1.346e-02 -2.701e-03 1.269e-04 /
4385. O2(157) + CH2CO(28) ⇔ O2(4) + CH2CO(28) PDepNetwork #515
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+3.8+4.5+4.8
log10(k(10 bar)/[mole,m,s]) +1.6+3.8+4.5+4.8
Chebyshev(coeffs=[[7.78486,-0.00987247,-0.00681378,-0.00373031],[3.33744,0.00958268,0.00659007,0.00358604],[-0.131432,-0.00128989,-0.000872736,-0.000461705],[-0.022178,-0.000278863,-0.000195677,-0.000110065],[-0.00929224,-3.77947e-05,-2.64691e-05,-1.48458e-05],[-0.0102522,4.54825e-05,3.14444e-05,1.72634e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #515 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.785e+00 -9.872e-03 -6.814e-03 -3.730e-03 / CHEB/ 3.337e+00 9.583e-03 6.590e-03 3.586e-03 / CHEB/ -1.314e-01 -1.290e-03 -8.727e-04 -4.617e-04 / CHEB/ -2.218e-02 -2.789e-04 -1.957e-04 -1.101e-04 / CHEB/ -9.292e-03 -3.779e-05 -2.647e-05 -1.485e-05 / CHEB/ -1.025e-02 4.548e-05 3.144e-05 1.726e-05 / DUPLICATE
4405. O2(157) + CH2CO(28) ⇔ O2(4) + CH2CO(28) PDepNetwork #514
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.9-12.4-6.3-3.3
log10(k(10 bar)/[mole,m,s]) -30.9-12.4-6.3-3.3
Chebyshev(coeffs=[[-22.4842,-0.00227769,-0.00158343,-0.000877371],[27.1127,0.00155695,0.00108142,0.000598335],[-0.0820679,-0.000209457,-0.000145101,-7.99313e-05],[-0.0259856,2.3156e-05,1.59838e-05,8.75217e-06],[-0.011916,1.17051e-05,8.1515e-06,4.5297e-06],[-0.00485703,1.80113e-06,1.25614e-06,6.99695e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #514 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.248e+01 -2.278e-03 -1.583e-03 -8.774e-04 / CHEB/ 2.711e+01 1.557e-03 1.081e-03 5.983e-04 / CHEB/ -8.207e-02 -2.095e-04 -1.451e-04 -7.993e-05 / CHEB/ -2.599e-02 2.316e-05 1.598e-05 8.752e-06 / CHEB/ -1.192e-02 1.171e-05 8.152e-06 4.530e-06 / CHEB/ -4.857e-03 1.801e-06 1.256e-06 6.997e-07 / DUPLICATE
4429. O2(157) + CH2CO(28) ⇔ O2(4) + CH2CO(28) PDepNetwork #513
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.1+0.7+2.2+3.0
log10(k(10 bar)/[mole,m,s]) -3.1+0.7+2.2+3.0
Chebyshev(coeffs=[[3.69354,-0.0224479,-0.015431,-0.00839085],[5.40319,0.0146546,0.00999393,0.00536084],[0.321372,0.000568844,0.000425296,0.00026276],[0.0891441,0.00044523,0.000307622,0.000168743],[0.0223861,0.000259059,0.000179706,9.92152e-05],[0.00246285,0.000151021,0.000104804,5.79019e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #513 ! Flux pairs: CH2CO(28), CH2CO(28); O2(157), O2(4); O2(157)+CH2CO(28)(+M)=O2(4)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.694e+00 -2.245e-02 -1.543e-02 -8.391e-03 / CHEB/ 5.403e+00 1.465e-02 9.994e-03 5.361e-03 / CHEB/ 3.214e-01 5.688e-04 4.253e-04 2.628e-04 / CHEB/ 8.914e-02 4.452e-04 3.076e-04 1.687e-04 / CHEB/ 2.239e-02 2.591e-04 1.797e-04 9.922e-05 / CHEB/ 2.463e-03 1.510e-04 1.048e-04 5.790e-05 / DUPLICATE
4451. O2(157) + CH2CO(28) ⇔ HO2(13) + HCCO(21) PDepNetwork #516
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.3-10.4-5.0-2.2
log10(k(10 bar)/[mole,m,s]) -25.3-10.4-5.0-2.2
Chebyshev(coeffs=[[-16.8449,-2.0482e-05,-1.42568e-05,-7.91601e-06],[21.6659,1.88591e-05,1.31271e-05,7.28863e-06],[0.541239,-6.47888e-06,-4.50964e-06,-2.50387e-06],[0.173655,4.81031e-07,3.34787e-07,1.8585e-07],[0.0559345,-1.97387e-07,-1.37384e-07,-7.62731e-08],[0.0193188,-5.1036e-08,-3.55267e-08,-1.97281e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 33.27
! PDep reaction: PDepNetwork #516 ! Flux pairs: CH2CO(28), HCCO(21); O2(157), HO2(13); O2(157)+CH2CO(28)(+M)=HO2(13)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.684e+01 -2.048e-05 -1.426e-05 -7.916e-06 / CHEB/ 2.167e+01 1.886e-05 1.313e-05 7.289e-06 / CHEB/ 5.412e-01 -6.479e-06 -4.510e-06 -2.504e-06 / CHEB/ 1.737e-01 4.810e-07 3.348e-07 1.859e-07 / CHEB/ 5.593e-02 -1.974e-07 -1.374e-07 -7.627e-08 / CHEB/ 1.932e-02 -5.104e-08 -3.553e-08 -1.973e-08 /
4487. O(9) + 2-BTP(1) ⇔ O(9) + S(164) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.8-4.5+0.0+2.3
log10(k(10 bar)/[mole,m,s]) -17.8-4.5+0.0+2.3
Chebyshev(coeffs=[[-9.86388,-0.0258669,-0.0176052,-0.00941174],[19.3597,0.0243506,0.016469,0.00870777],[0.213588,0.00122768,0.000890019,0.000526117],[-0.0145881,-0.00111015,-0.000723441,-0.000356925],[0.00897611,-0.000118522,-8.76831e-05,-5.32803e-05],[0.0173283,-0.00106653,-0.000724337,-0.000385828]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(164); O(9), O(9); O(9)+2-BTP(1)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.864e+00 -2.587e-02 -1.761e-02 -9.412e-03 / CHEB/ 1.936e+01 2.435e-02 1.647e-02 8.708e-03 / CHEB/ 2.136e-01 1.228e-03 8.900e-04 5.261e-04 / CHEB/ -1.459e-02 -1.110e-03 -7.234e-04 -3.569e-04 / CHEB/ 8.976e-03 -1.185e-04 -8.768e-05 -5.328e-05 / CHEB/ 1.733e-02 -1.067e-03 -7.243e-04 -3.858e-04 /
46428. O(9) + S(161) ⇔ O2(4) + 2-BTP(1) PDepNetwork #1415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.0+1.8+3.5+4.3
log10(k(10 bar)/[mole,m,s]) -3.0+1.8+3.5+4.3
Chebyshev(coeffs=[[3.72425,-0.0186039,-0.0127935,-0.00696118],[6.94736,0.0169397,0.0115963,0.00626126],[0.113126,0.000979981,0.000717383,0.000430346],[-0.00709829,0.000141702,0.000100561,5.76244e-05],[-0.00913784,-0.000180645,-0.000124262,-6.76447e-05],[0.0029478,-0.000209126,-0.000144908,-7.98587e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -34.78
! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(4); O(9)+S(161)(+M)=O2(4)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.724e+00 -1.860e-02 -1.279e-02 -6.961e-03 / CHEB/ 6.947e+00 1.694e-02 1.160e-02 6.261e-03 / CHEB/ 1.131e-01 9.800e-04 7.174e-04 4.303e-04 / CHEB/ -7.098e-03 1.417e-04 1.006e-04 5.762e-05 / CHEB/ -9.138e-03 -1.806e-04 -1.243e-04 -6.764e-05 / CHEB/ 2.948e-03 -2.091e-04 -1.449e-04 -7.986e-05 /
46426. O(9) + S(161) ⇔ O2(157) + 2-BTP(1) PDepNetwork #1415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.5+2.0+3.5+4.2
log10(k(10 bar)/[mole,m,s]) -2.5+2.0+3.5+4.2
Chebyshev(coeffs=[[4.1036,-0.0187478,-0.0128921,-0.0070146],[6.57096,0.0169022,0.0115694,0.00624556],[-0.00544728,0.00102705,0.00074964,0.000447795],[-0.0340369,0.000196177,0.000138297,7.84101e-05],[-0.0170557,-0.000143641,-9.85488e-05,-5.34073e-05],[-0.00131968,-0.000194998,-0.000135042,-7.43511e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -10.42
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -12.24
! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), 2-BTP(1); O(9), O2(157); O(9)+S(161)(+M)=O2(157)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.104e+00 -1.875e-02 -1.289e-02 -7.015e-03 / CHEB/ 6.571e+00 1.690e-02 1.157e-02 6.246e-03 / CHEB/ -5.447e-03 1.027e-03 7.496e-04 4.478e-04 / CHEB/ -3.404e-02 1.962e-04 1.383e-04 7.841e-05 / CHEB/ -1.706e-02 -1.436e-04 -9.855e-05 -5.341e-05 / CHEB/ -1.320e-03 -1.950e-04 -1.350e-04 -7.435e-05 /
2457. O2(4) + S(164) ⇔ O(9) + S(161) PDepNetwork #457
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.9+2.5+3.2+3.6
log10(k(10 bar)/[mole,m,s]) +0.9+2.5+3.2+3.6
Chebyshev(coeffs=[[7.36267,-0.0170634,-0.0117425,-0.00639713],[2.15345,0.0162191,0.011117,0.00601533],[0.297495,0.000577798,0.000436785,0.000273979],[0.0161785,-0.000190802,-0.000130145,-6.98013e-05],[-0.000363478,-0.000313127,-0.000216687,-0.000119153],[0.00691571,-0.000184187,-0.000128109,-7.10415e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32
G298 (kcal/mol) = -17.72
! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.363e+00 -1.706e-02 -1.174e-02 -6.397e-03 / CHEB/ 2.153e+00 1.622e-02 1.112e-02 6.015e-03 / CHEB/ 2.975e-01 5.778e-04 4.368e-04 2.740e-04 / CHEB/ 1.618e-02 -1.908e-04 -1.301e-04 -6.980e-05 / CHEB/ -3.635e-04 -3.131e-04 -2.167e-04 -1.192e-04 / CHEB/ 6.916e-03 -1.842e-04 -1.281e-04 -7.104e-05 / DUPLICATE
2502. O2(4) + S(164) ⇔ O(9) + S(161) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.9+2.5+3.2+3.6
log10(k(10 bar)/[mole,m,s]) +0.9+2.5+3.2+3.6
Chebyshev(coeffs=[[7.36398,-0.0170575,-0.0117384,-0.00639489],[2.15653,0.0162247,0.0111209,0.00601757],[0.299736,0.000585191,0.000441896,0.000276785],[0.0181606,-0.00018833,-0.000128407,-6.88198e-05],[0.000985676,-0.000311413,-0.000215501,-0.0001185],[0.00782796,-0.000183738,-0.000127794,-7.08647e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = -18.32
G298 (kcal/mol) = -17.72
! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(161); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.364e+00 -1.706e-02 -1.174e-02 -6.395e-03 / CHEB/ 2.157e+00 1.622e-02 1.112e-02 6.018e-03 / CHEB/ 2.997e-01 5.852e-04 4.419e-04 2.768e-04 / CHEB/ 1.816e-02 -1.883e-04 -1.284e-04 -6.882e-05 / CHEB/ 9.857e-04 -3.114e-04 -2.155e-04 -1.185e-04 / CHEB/ 7.828e-03 -1.837e-04 -1.278e-04 -7.086e-05 / DUPLICATE
4489. O(9) + 2-BTP(1) ⇔ S(161) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+5.8+5.2+4.7
log10(k(10 bar)/[mole,m,s]) +6.1+6.4+6.0+5.6
Chebyshev(coeffs=[[11.3754,0.873406,-0.175248,0.0255925],[-0.297832,0.858695,0.0248579,-0.050641],[-0.499655,0.282288,0.0874503,-0.0123637],[-0.221822,0.020485,0.0445255,0.0127318],[-0.0394264,-0.0594018,0.00617541,0.0120237],[0.0278898,-0.043653,-0.0122117,0.00376842]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = -76.02
! PDep reaction: PDepNetwork #44 ! Flux pairs: O(9), S(161); 2-BTP(1), S(161); O(9)+2-BTP(1)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.138e+01 8.734e-01 -1.752e-01 2.559e-02 / CHEB/ -2.978e-01 8.587e-01 2.486e-02 -5.064e-02 / CHEB/ -4.997e-01 2.823e-01 8.745e-02 -1.236e-02 / CHEB/ -2.218e-01 2.049e-02 4.453e-02 1.273e-02 / CHEB/ -3.943e-02 -5.940e-02 6.175e-03 1.202e-02 / CHEB/ 2.789e-02 -4.365e-02 -1.221e-02 3.768e-03 /
410. O2(4) + 2-BTP(1) ⇔ BR(90) + S(162) PDepNetwork #3
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.6-2.8+0.1+1.3
log10(k(10 bar)/[mole,m,s]) -11.6-2.8+0.1+1.3
Chebyshev(coeffs=[[-4.42765,-0.000505594,-0.000351847,-0.000195288],[12.7228,0.000109443,7.61512e-05,4.22569e-05],[-0.0772245,3.02794e-05,2.10725e-05,1.16968e-05],[-0.0775992,6.88417e-05,4.78998e-05,2.65792e-05],[-0.0568474,4.64473e-05,3.23195e-05,1.79352e-05],[-0.0314207,2.10944e-05,1.46795e-05,8.14736e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 36.17
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = 37.57
! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(162); O2(4), BR(90); O2(4)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.428e+00 -5.056e-04 -3.518e-04 -1.953e-04 / CHEB/ 1.272e+01 1.094e-04 7.615e-05 4.226e-05 / CHEB/ -7.722e-02 3.028e-05 2.107e-05 1.170e-05 / CHEB/ -7.760e-02 6.884e-05 4.790e-05 2.658e-05 / CHEB/ -5.685e-02 4.645e-05 3.232e-05 1.794e-05 / CHEB/ -3.142e-02 2.109e-05 1.468e-05 8.147e-06 /
1517. O2(157) + 2-BTP(1) ⇔ BR(90) + S(162) PDepNetwork #433
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.5+0.7+2.1+2.8
log10(k(10 bar)/[mole,m,s]) -3.5+0.7+2.1+2.8
Chebyshev(coeffs=[[3.18647,-0.000504356,-0.000350985,-0.000194809],[5.92317,0.000117256,8.1589e-05,4.52752e-05],[0.0954405,4.30584e-05,2.99645e-05,1.66313e-05],[-0.0235793,7.90722e-05,5.50184e-05,3.05295e-05],[-0.0370052,4.99367e-05,3.47477e-05,1.92829e-05],[-0.021143,1.91116e-05,1.33002e-05,7.38232e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 13.63
S298 (cal/mol*K) = -4.70
G298 (kcal/mol) = 15.03
! PDep reaction: PDepNetwork #433 ! Flux pairs: 2-BTP(1), S(162); O2(157), BR(90); O2(157)+2-BTP(1)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.186e+00 -5.044e-04 -3.510e-04 -1.948e-04 / CHEB/ 5.923e+00 1.173e-04 8.159e-05 4.528e-05 / CHEB/ 9.544e-02 4.306e-05 2.996e-05 1.663e-05 / CHEB/ -2.358e-02 7.907e-05 5.502e-05 3.053e-05 / CHEB/ -3.701e-02 4.994e-05 3.475e-05 1.928e-05 / CHEB/ -2.114e-02 1.911e-05 1.330e-05 7.382e-06 /
2414. HO2(13) + 2-BTP(1) ⇔ HBR(92) + S(162) PDepNetwork #79
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.0-8.7-5.0-2.8
log10(k(10 bar)/[mole,m,s]) -18.0-8.7-5.0-2.8
Chebyshev(coeffs=[[-10.1173,-8.11176e-05,-5.64596e-05,-3.13457e-05],[13.5327,2.18507e-05,1.52096e-05,8.44516e-06],[0.819856,-9.42285e-06,-6.55826e-06,-3.64084e-06],[0.277957,-2.03748e-05,-1.41807e-05,-7.8724e-06],[0.0989627,-3.88976e-06,-2.70735e-06,-1.50307e-06],[0.0371481,4.76818e-06,3.31838e-06,1.84197e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.07
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -0.65
! PDep reaction: PDepNetwork #79 ! Flux pairs: 2-BTP(1), S(162); HO2(13), HBR(92); HO2(13)+2-BTP(1)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.012e+01 -8.112e-05 -5.646e-05 -3.135e-05 / CHEB/ 1.353e+01 2.185e-05 1.521e-05 8.445e-06 / CHEB/ 8.199e-01 -9.423e-06 -6.558e-06 -3.641e-06 / CHEB/ 2.780e-01 -2.037e-05 -1.418e-05 -7.872e-06 / CHEB/ 9.896e-02 -3.890e-06 -2.707e-06 -1.503e-06 / CHEB/ 3.715e-02 4.768e-06 3.318e-06 1.842e-06 /
2503. O2(4) + S(164) ⇔ BR(90) + S(162) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+5.3+5.2+5.1
log10(k(10 bar)/[mole,m,s]) +5.2+5.3+5.2+5.1
Chebyshev(coeffs=[[11.0956,-0.000622118,-0.000432907,-0.000240252],[0.122678,0.000247038,0.000171875,9.53601e-05],[-0.153443,0.000113346,7.88704e-05,4.37685e-05],[-0.0989009,7.9866e-05,5.55715e-05,3.08371e-05],[-0.0460237,2.12978e-05,1.48231e-05,8.22909e-06],[-0.0126273,-5.42187e-06,-3.76939e-06,-2.08874e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -16.90
G298 (kcal/mol) = -14.93
! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(162); O2(4), BR(90); O2(4)+S(164)(+M)=BR(90)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.110e+01 -6.221e-04 -4.329e-04 -2.403e-04 / CHEB/ 1.227e-01 2.470e-04 1.719e-04 9.536e-05 / CHEB/ -1.534e-01 1.133e-04 7.887e-05 4.377e-05 / CHEB/ -9.890e-02 7.987e-05 5.557e-05 3.084e-05 / CHEB/ -4.602e-02 2.130e-05 1.482e-05 8.229e-06 / CHEB/ -1.263e-02 -5.422e-06 -3.769e-06 -2.089e-06 /
3681. O2(4) + S(127) ⇔ S(162) PDepNetwork #496
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.9+5.1+4.3
log10(k(10 bar)/[mole,m,s]) +6.6+6.3+5.8+5.1
Chebyshev(coeffs=[[11.7766,0.980693,-0.152837,0.0215053],[-1.13481,0.571576,0.0494782,-0.0330955],[-0.529519,0.212342,0.0155157,-0.00535497],[-0.305866,0.0975602,0.0191507,0.000865168],[-0.17458,0.0413427,0.0190184,0.00198937],[-0.0691542,0.00173913,0.00602939,0.0017367]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -39.11
G298 (kcal/mol) = -30.85
! PDep reaction: PDepNetwork #496 ! Flux pairs: O2(4), S(162); S(127), S(162); O2(4)+S(127)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.178e+01 9.807e-01 -1.528e-01 2.151e-02 / CHEB/ -1.135e+00 5.716e-01 4.948e-02 -3.310e-02 / CHEB/ -5.295e-01 2.123e-01 1.552e-02 -5.355e-03 / CHEB/ -3.059e-01 9.756e-02 1.915e-02 8.652e-04 / CHEB/ -1.746e-01 4.134e-02 1.902e-02 1.989e-03 / CHEB/ -6.915e-02 1.739e-03 6.029e-03 1.737e-03 /
4582. S(162) ⇔ O(9) + S(1329) PDepNetwork #523
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+7.3+9.0+9.3
log10(k(10 bar)/[mole,m,s]) +0.3+7.8+9.7+10.2
Chebyshev(coeffs=[[0.519842,0.748803,-0.0569091,0.00440144],[10.0943,0.833413,-0.0345016,-0.0121091],[-0.680078,0.278353,0.0169516,-0.00661637],[-0.359894,0.0867116,0.0254304,0.000767752],[-0.186586,0.0270455,0.0192829,0.0020766],[-0.069206,-0.00805771,0.00581495,0.00199933]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 35.65
S298 (cal/mol*K) = 34.54
G298 (kcal/mol) = 25.35
! PDep reaction: PDepNetwork #523 ! Flux pairs: S(162), O(9); S(162), S(1329); S(162)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.198e-01 7.488e-01 -5.691e-02 4.401e-03 / CHEB/ 1.009e+01 8.334e-01 -3.450e-02 -1.211e-02 / CHEB/ -6.801e-01 2.784e-01 1.695e-02 -6.616e-03 / CHEB/ -3.599e-01 8.671e-02 2.543e-02 7.678e-04 / CHEB/ -1.866e-01 2.705e-02 1.928e-02 2.077e-03 / CHEB/ -6.921e-02 -8.058e-03 5.815e-03 1.999e-03 /
3686. O2(4) + S(127) ⇔ S(1331) PDepNetwork #496
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+5.4+4.5+3.7
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.1+4.5
Chebyshev(coeffs=[[11.2662,0.650591,-0.357084,-0.0461169],[-1.12506,0.760097,0.130151,-0.0207983],[-0.719624,0.306977,0.066977,0.00343897],[-0.251353,0.104412,0.0333761,0.00688933],[-0.0461209,0.00971133,0.0130575,0.00554076],[-0.0182206,-0.0120418,0.00254172,0.00237366]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -35.48
S298 (cal/mol*K) = -39.15
G298 (kcal/mol) = -23.81
! PDep reaction: PDepNetwork #496 ! Flux pairs: O2(4), S(1331); S(127), S(1331); O2(4)+S(127)(+M)=S(1331)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.127e+01 6.506e-01 -3.571e-01 -4.612e-02 / CHEB/ -1.125e+00 7.601e-01 1.302e-01 -2.080e-02 / CHEB/ -7.196e-01 3.070e-01 6.698e-02 3.439e-03 / CHEB/ -2.514e-01 1.044e-01 3.338e-02 6.889e-03 / CHEB/ -4.612e-02 9.711e-03 1.306e-02 5.541e-03 / CHEB/ -1.822e-02 -1.204e-02 2.542e-03 2.374e-03 /
4629. S(1331) ⇔ S(162) PDepNetwork #525
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.4+9.7+9.2+8.5
log10(k(10 bar)/[mole,m,s]) +9.7+10.4+10.2+9.7
Chebyshev(coeffs=[[8.7133,1.39051,-0.255516,-0.0221635],[0.217521,0.818618,0.0905701,-0.0493411],[-0.554736,0.331695,0.0636152,0.00357692],[-0.316223,0.150091,0.0205037,0.00969384],[-0.17084,0.0603216,0.0028714,0.00597412],[-0.101644,0.0334061,0.00140547,-1.18234e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -7.04
! PDep reaction: PDepNetwork #525 ! Flux pairs: S(1331), S(162); S(1331)(+M)=S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.713e+00 1.391e+00 -2.555e-01 -2.216e-02 / CHEB/ 2.175e-01 8.186e-01 9.057e-02 -4.934e-02 / CHEB/ -5.547e-01 3.317e-01 6.362e-02 3.577e-03 / CHEB/ -3.162e-01 1.501e-01 2.050e-02 9.694e-03 / CHEB/ -1.708e-01 6.032e-02 2.871e-03 5.974e-03 / CHEB/ -1.016e-01 3.341e-02 1.405e-03 -1.182e-05 /
4665. S(1331) ⇔ O(9) + S(1329) PDepNetwork #525
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.1+8.3+9.2+9.4
log10(k(10 bar)/[mole,m,s]) +3.0+8.6+9.9+10.2
Chebyshev(coeffs=[[2.74908,0.412909,-0.268258,-0.0603509],[7.82409,1.043,0.052724,-0.000967912],[-0.891213,0.362821,0.0707627,0.00222562],[-0.303615,0.0835185,0.0395425,0.00719424],[-0.0533911,-0.00901621,0.013211,0.00578619],[-0.01418,-0.0230482,0.00226613,0.00257865]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 28.62
S298 (cal/mol*K) = 34.58
G298 (kcal/mol) = 18.31
! PDep reaction: PDepNetwork #525 ! Flux pairs: S(1331), O(9); S(1331), S(1329); S(1331)(+M)=O(9)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.749e+00 4.129e-01 -2.683e-01 -6.035e-02 / CHEB/ 7.824e+00 1.043e+00 5.272e-02 -9.679e-04 / CHEB/ -8.912e-01 3.628e-01 7.076e-02 2.226e-03 / CHEB/ -3.036e-01 8.352e-02 3.954e-02 7.194e-03 / CHEB/ -5.339e-02 -9.016e-03 1.321e-02 5.786e-03 / CHEB/ -1.418e-02 -2.305e-02 2.266e-03 2.579e-03 /
4761. O(9) + 2-BTP(1) ⇔ BR(90) + S(1329) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.7+4.0+3.4
log10(k(10 bar)/[mole,m,s]) +4.2+4.5+3.9+3.4
Chebyshev(coeffs=[[10.1992,-0.757716,-0.0510557,0.0637246],[-0.276606,0.671109,-0.062549,-0.0936832],[-0.672938,0.166045,0.0946572,-0.0039615],[-0.227815,-0.00763344,0.0478896,0.0294208],[-0.091639,-0.0659892,-0.013028,0.012485],[-0.0473778,-0.0336823,-0.0210884,-0.00463336]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -47.31
S298 (cal/mol*K) = 1.89
G298 (kcal/mol) = -47.88
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1329); O(9), BR(90); O(9)+2-BTP(1)(+M)=BR(90)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.020e+01 -7.577e-01 -5.106e-02 6.372e-02 / CHEB/ -2.766e-01 6.711e-01 -6.255e-02 -9.368e-02 / CHEB/ -6.729e-01 1.660e-01 9.466e-02 -3.962e-03 / CHEB/ -2.278e-01 -7.633e-03 4.789e-02 2.942e-02 / CHEB/ -9.164e-02 -6.599e-02 -1.303e-02 1.249e-02 / CHEB/ -4.738e-02 -3.368e-02 -2.109e-02 -4.633e-03 /
4762. O(9) + 2-BTP(1) ⇔ CF3(45) + S(559) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+6.1+6.6+6.8
log10(k(10 bar)/[mole,m,s]) +3.7+5.9+6.5+6.8
Chebyshev(coeffs=[[10.4726,-0.771827,-0.0509988,0.0644583],[2.46349,0.676741,-0.064186,-0.093665],[-0.00392397,0.172042,0.0926276,-0.00568159],[-0.0146248,-0.00403607,0.0500144,0.028987],[-0.016574,-0.065787,-0.011071,0.0133155],[-0.0188486,-0.0350507,-0.0210474,-0.00395669]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.87
S298 (cal/mol*K) = 12.69
G298 (kcal/mol) = -33.65
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(559); O(9), CF3(45); O(9)+2-BTP(1)(+M)=CF3(45)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -7.718e-01 -5.100e-02 6.446e-02 / CHEB/ 2.463e+00 6.767e-01 -6.419e-02 -9.367e-02 / CHEB/ -3.924e-03 1.720e-01 9.263e-02 -5.682e-03 / CHEB/ -1.462e-02 -4.036e-03 5.001e-02 2.899e-02 / CHEB/ -1.657e-02 -6.579e-02 -1.107e-02 1.332e-02 / CHEB/ -1.885e-02 -3.505e-02 -2.105e-02 -3.957e-03 /
4773. CH2(T)(18) + S(127) ⇔ CH3(19) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.8
Arrhenius(A=(6.02e+07,'m^3/(mol*s)'), n=-2.23133e-08, Ea=(1.01886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -69.08
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = -67.34
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(127)=CH3(19)+CF3CCH(84) 6.020000e+13 -0.000 0.244
4786. H(8) + CBr(425) ⇔ HBR(92) + CH3(19) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.3+7.8
Arrhenius(A=(2.05119e+08,'cm^3/(mol*s)'), n=1.83231, Ea=(22.8571,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in Br_Abstraction/training This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] family: Br_Abstraction""")
H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = -19.50
! Template reaction: Br_Abstraction ! Flux pairs: H(8), HBR(92); CBr(425), CH3(19); ! Fitted to 50 data points; dA = *|/ 1.12299, dn = +|- 0.0152394, dEa = +|- 0.0829323 kJ/molMatched reaction 17 H + CH3Br-2 <=> CH3-2 + BrH in ! Br_Abstraction/training ! This reaction matched rate rule [Root_1R->H_3R->C_3C-u1] ! family: Br_Abstraction H(8)+CBr(425)=HBR(92)+CH3(19) 2.051190e+08 1.832 5.463
4795. CH2O(20) + CH2CO(28) ⇔ CH3O(27) + HCCO(21) PDepNetwork #261
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.1-17.4-9.7-5.7
log10(k(10 bar)/[mole,m,s]) -39.1-17.4-9.7-5.7
Chebyshev(coeffs=[[-29.743,-0.0119056,-0.00776721,-0.00385141],[31.7209,0.0167428,0.0108136,0.00525909],[0.552339,-0.00682213,-0.00431223,-0.00200884],[0.205412,0.00142741,0.000855665,0.000354562],[0.0675836,6.49678e-05,7.06957e-05,6.0804e-05],[0.0224769,-5.94804e-05,-4.51318e-05,-2.80219e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 85.33
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = 84.59
! PDep reaction: PDepNetwork #261 ! Flux pairs: CH2CO(28), HCCO(21); CH2O(20), CH3O(27); CH2O(20)+CH2CO(28)(+M)=CH3O(27)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.974e+01 -1.191e-02 -7.767e-03 -3.851e-03 / CHEB/ 3.172e+01 1.674e-02 1.081e-02 5.259e-03 / CHEB/ 5.523e-01 -6.822e-03 -4.312e-03 -2.009e-03 / CHEB/ 2.054e-01 1.427e-03 8.557e-04 3.546e-04 / CHEB/ 6.758e-02 6.497e-05 7.070e-05 6.080e-05 / CHEB/ 2.248e-02 -5.948e-05 -4.513e-05 -2.802e-05 /
4796. CH2O(20) + CH2CO(28) ⇔ CH3O2(428) + C2H(22) PDepNetwork #261
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -72.7-33.8-20.6-13.9
log10(k(10 bar)/[mole,m,s]) -72.7-33.8-20.6-13.9
Chebyshev(coeffs=[[-61.281,-0.00109129,-0.000759223,-0.000421202],[57.023,-0.00017473,-0.000121488,-6.73312e-05],[0.253538,-5.79052e-05,-4.02842e-05,-2.23478e-05],[0.103267,0.000269258,0.00018722,0.000103769],[0.045696,0.000168821,0.000117375,6.50483e-05],[0.0196503,5.00787e-06,3.47816e-06,1.92424e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 176.32
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 176.13
! PDep reaction: PDepNetwork #261 ! Flux pairs: CH2CO(28), C2H(22); CH2O(20), CH3O2(428); CH2O(20)+CH2CO(28)(+M)=CH3O2(428)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.128e+01 -1.091e-03 -7.592e-04 -4.212e-04 / CHEB/ 5.702e+01 -1.747e-04 -1.215e-04 -6.733e-05 / CHEB/ 2.535e-01 -5.791e-05 -4.028e-05 -2.235e-05 / CHEB/ 1.033e-01 2.693e-04 1.872e-04 1.038e-04 / CHEB/ 4.570e-02 1.688e-04 1.174e-04 6.505e-05 / CHEB/ 1.965e-02 5.008e-06 3.478e-06 1.924e-06 /
471. O2(4) + 2-BTP(1) ⇔ O(9) + S(200) PDepNetwork #4
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.2-12.0-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -32.2-12.0-5.1-1.6
Chebyshev(coeffs=[[-23.3558,-0.00852264,-0.00589765,-0.00324298],[29.6077,0.00842844,0.00582034,0.00318934],[0.198191,-0.000259415,-0.000168827,-8.30285e-05],[0.0823127,-0.000263152,-0.000182724,-0.000101043],[0.0407134,-0.000104869,-7.31356e-05,-4.07357e-05],[0.0212874,-2.65737e-05,-1.86043e-05,-1.0428e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = 89.38
! PDep reaction: PDepNetwork #4 ! Flux pairs: 2-BTP(1), S(200); O2(4), O(9); O2(4)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.336e+01 -8.523e-03 -5.898e-03 -3.243e-03 / CHEB/ 2.961e+01 8.428e-03 5.820e-03 3.189e-03 / CHEB/ 1.982e-01 -2.594e-04 -1.688e-04 -8.303e-05 / CHEB/ 8.231e-02 -2.632e-04 -1.827e-04 -1.010e-04 / CHEB/ 4.071e-02 -1.049e-04 -7.314e-05 -4.074e-05 / CHEB/ 2.129e-02 -2.657e-05 -1.860e-05 -1.043e-05 /
1527. O2(157) + 2-BTP(1) ⇔ O(9) + S(200) PDepNetwork #432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.2-7.1-1.9+0.7
log10(k(10 bar)/[mole,m,s]) -22.2-7.1-1.9+0.7
Chebyshev(coeffs=[[-14.0801,-0.00856247,-0.00592514,-0.00325803],[22.2,0.00843829,0.00582699,0.00319284],[0.117889,-0.000240611,-0.000155791,-7.58378e-05],[0.0556547,-0.00025621,-0.000177879,-9.8341e-05],[0.031027,-0.000105003,-7.32147e-05,-4.07671e-05],[0.0173173,-2.81252e-05,-1.96798e-05,-1.10212e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 4.18
G298 (kcal/mol) = 66.84
! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), S(200); O2(157), O(9); O2(157)+2-BTP(1)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.408e+01 -8.562e-03 -5.925e-03 -3.258e-03 / CHEB/ 2.220e+01 8.438e-03 5.827e-03 3.193e-03 / CHEB/ 1.179e-01 -2.406e-04 -1.558e-04 -7.584e-05 / CHEB/ 5.565e-02 -2.562e-04 -1.779e-04 -9.834e-05 / CHEB/ 3.103e-02 -1.050e-04 -7.321e-05 -4.077e-05 / CHEB/ 1.732e-02 -2.813e-05 -1.968e-05 -1.102e-05 /
2289. CH2O(20) + 2-BTP(1) ⇔ CH2(T)(18) + S(200) PDepNetwork #284
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -56.8-23.5-12.3-6.7
log10(k(10 bar)/[mole,m,s]) -56.8-23.5-12.3-6.7
Chebyshev(coeffs=[[-46.3214,-0.0171857,-0.0118354,-0.00645575],[48.8931,0.0144097,0.00987789,0.00534585],[0.0870589,0.00103215,0.000741545,0.00043273],[0.00787426,0.000226843,0.000159851,9.05544e-05],[-0.00820611,-2.0436e-06,-5.89094e-07,4.35394e-07],[-0.00717667,-5.59754e-05,-3.85402e-05,-2.1013e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 150.71
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = 148.00
! PDep reaction: PDepNetwork #284 ! Flux pairs: 2-BTP(1), S(200); CH2O(20), CH2(T)(18); CH2O(20)+2-BTP(1)(+M)=CH2(T)(18)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.632e+01 -1.719e-02 -1.184e-02 -6.456e-03 / CHEB/ 4.889e+01 1.441e-02 9.878e-03 5.346e-03 / CHEB/ 8.706e-02 1.032e-03 7.415e-04 4.327e-04 / CHEB/ 7.874e-03 2.268e-04 1.599e-04 9.055e-05 / CHEB/ -8.206e-03 -2.044e-06 -5.891e-07 4.354e-07 / CHEB/ -7.177e-03 -5.598e-05 -3.854e-05 -2.101e-05 / DUPLICATE
2328. CH2O(20) + 2-BTP(1) ⇔ CH2(T)(18) + S(200) PDepNetwork #283
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -57.3-23.7-12.5-7.0
log10(k(10 bar)/[mole,m,s]) -57.3-23.7-12.5-7.0
Chebyshev(coeffs=[[-46.7254,-0.003771,-0.00262009,-0.00145043],[49.0275,0.000705809,0.000490154,0.000271117],[0.0854007,0.000984408,0.000683186,0.000377482],[-0.0139151,0.000512945,0.000356102,0.000196864],[-0.0216915,0.000189289,0.000131572,7.2885e-05],[-0.0176135,4.91567e-05,3.42869e-05,1.91022e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 150.71
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = 148.00
! PDep reaction: PDepNetwork #283 ! Flux pairs: 2-BTP(1), S(200); CH2O(20), CH2(T)(18); CH2O(20)+2-BTP(1)(+M)=CH2(T)(18)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.673e+01 -3.771e-03 -2.620e-03 -1.450e-03 / CHEB/ 4.903e+01 7.058e-04 4.902e-04 2.711e-04 / CHEB/ 8.540e-02 9.844e-04 6.832e-04 3.775e-04 / CHEB/ -1.392e-02 5.129e-04 3.561e-04 1.969e-04 / CHEB/ -2.169e-02 1.893e-04 1.316e-04 7.289e-05 / CHEB/ -1.761e-02 4.916e-05 3.429e-05 1.910e-05 / DUPLICATE
2454. O2(4) + S(164) ⇔ O(9) + S(200) PDepNetwork #457
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.0-1.9+1.0+2.5
log10(k(10 bar)/[mole,m,s]) -10.0-1.9+1.0+2.5
Chebyshev(coeffs=[[-2.74405,-0.00830343,-0.00574649,-0.00316035],[11.8443,0.00831441,0.0057424,0.00314737],[0.269872,-0.000369727,-0.000245397,-0.000125346],[0.0947379,-0.00028322,-0.000196837,-0.000109011],[0.0328365,-9.1331e-05,-6.37961e-05,-3.56268e-05],[0.0128521,-1.48052e-05,-1.04233e-05,-5.89531e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 34.48
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = 36.87
! PDep reaction: PDepNetwork #457 ! Flux pairs: S(164), S(200); O2(4), O(9); O2(4)+S(164)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+00 -8.303e-03 -5.746e-03 -3.160e-03 / CHEB/ 1.184e+01 8.314e-03 5.742e-03 3.147e-03 / CHEB/ 2.699e-01 -3.697e-04 -2.454e-04 -1.253e-04 / CHEB/ 9.474e-02 -2.832e-04 -1.968e-04 -1.090e-04 / CHEB/ 3.284e-02 -9.133e-05 -6.380e-05 -3.563e-05 / CHEB/ 1.285e-02 -1.481e-05 -1.042e-05 -5.895e-06 /
3501. CO2(16) + 2-BTP(1) ⇔ CO(15) + S(200) PDepNetwork #215
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.1-18.1-10.8-7.2
log10(k(10 bar)/[mole,m,s]) -40.1-18.1-10.8-7.3
Chebyshev(coeffs=[[-31.2353,-0.0226971,-0.0155792,-0.00845029],[32.2649,0.018559,0.0126594,0.00679335],[-0.0794251,0.00157685,0.0011343,0.000663084],[-0.0563403,0.000573845,0.000400245,0.000223008],[-0.0362579,3.98949e-05,3.00139e-05,1.87128e-05],[-0.0184761,-0.000106651,-7.29402e-05,-3.93153e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 98.80
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = 95.57
! PDep reaction: PDepNetwork #215 ! Flux pairs: 2-BTP(1), S(200); CO2(16), CO(15); CO2(16)+2-BTP(1)(+M)=CO(15)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.124e+01 -2.270e-02 -1.558e-02 -8.450e-03 / CHEB/ 3.226e+01 1.856e-02 1.266e-02 6.793e-03 / CHEB/ -7.943e-02 1.577e-03 1.134e-03 6.631e-04 / CHEB/ -5.634e-02 5.738e-04 4.002e-04 2.230e-04 / CHEB/ -3.626e-02 3.989e-05 3.001e-05 1.871e-05 / CHEB/ -1.848e-02 -1.067e-04 -7.294e-05 -3.932e-05 /
4486. O(9) + 2-BTP(1) ⇔ S(200) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+3.7+3.9+3.9
log10(k(10 bar)/[mole,m,s]) +2.6+4.4+4.8+4.9
Chebyshev(coeffs=[[8.49132,1.0481,-0.137254,0.039746],[1.48922,0.823197,0.0103998,-0.076314],[0.0471791,0.246976,0.124948,0.0113797],[-0.124458,-0.0410614,0.0269891,0.019802],[-0.0575077,-0.0774291,-0.0150584,0.00745204],[-0.0159212,-0.03323,-0.0170238,-0.00119699]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -21.43
! PDep reaction: PDepNetwork #44 ! Flux pairs: O(9), S(200); 2-BTP(1), S(200); O(9)+2-BTP(1)(+M)=S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.491e+00 1.048e+00 -1.373e-01 3.975e-02 / CHEB/ 1.489e+00 8.232e-01 1.040e-02 -7.631e-02 / CHEB/ 4.718e-02 2.470e-01 1.249e-01 1.138e-02 / CHEB/ -1.245e-01 -4.106e-02 2.699e-02 1.980e-02 / CHEB/ -5.751e-02 -7.743e-02 -1.506e-02 7.452e-03 / CHEB/ -1.592e-02 -3.323e-02 -1.702e-02 -1.197e-03 /
4882. S(200) ⇔ S(161) PDepNetwork #531
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +10.0+9.6+8.8+8.0
log10(k(10 bar)/[mole,m,s]) +11.0+10.7+10.2+9.6
Chebyshev(coeffs=[[9.48001,2.34632,-0.0395293,-0.000776132],[-1.07486,0.612821,-0.0611027,-0.00338832],[-0.64201,0.41858,-0.0219734,-0.00618468],[-0.363579,0.20787,0.0100325,-0.00566159],[-0.178239,0.058146,0.0194541,-0.00179766],[-0.0564508,-0.0114474,0.0118568,0.00192687]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -57.67
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -54.60
! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), S(161); S(200)(+M)=S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.480e+00 2.346e+00 -3.953e-02 -7.761e-04 / CHEB/ -1.075e+00 6.128e-01 -6.110e-02 -3.388e-03 / CHEB/ -6.420e-01 4.186e-01 -2.197e-02 -6.185e-03 / CHEB/ -3.636e-01 2.079e-01 1.003e-02 -5.662e-03 / CHEB/ -1.782e-01 5.815e-02 1.945e-02 -1.798e-03 / CHEB/ -5.645e-02 -1.145e-02 1.186e-02 1.927e-03 /
4658. O2(4) + S(161) ⇔ O2(4) + S(200) PDepNetwork #522
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.4-8.8-3.3-0.5
log10(k(10 bar)/[mole,m,s]) -25.4-8.8-3.3-0.5
Chebyshev(coeffs=[[-17.1579,-0.0582183,-0.038112,-0.0190065],[24.296,0.0662633,0.0427623,0.0207448],[0.0565957,-0.00476114,-0.00249389,-0.00065959],[0.0147996,-0.00750248,-0.00484245,-0.00234835],[0.00713009,0.00250324,0.00140144,0.000477796],[0.00103659,-0.000927535,-0.000519521,-0.000179079]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #522 ! Flux pairs: S(161), S(200); O2(4), O2(4); O2(4)+S(161)(+M)=O2(4)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.716e+01 -5.822e-02 -3.811e-02 -1.901e-02 / CHEB/ 2.430e+01 6.626e-02 4.276e-02 2.074e-02 / CHEB/ 5.660e-02 -4.761e-03 -2.494e-03 -6.596e-04 / CHEB/ 1.480e-02 -7.502e-03 -4.842e-03 -2.348e-03 / CHEB/ 7.130e-03 2.503e-03 1.401e-03 4.778e-04 / CHEB/ 1.037e-03 -9.275e-04 -5.195e-04 -1.791e-04 /
4866. S(161) ⇔ O(9) + S(164) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.8-16.1-6.4-1.5
log10(k(10 bar)/[mole,m,s]) -45.9-15.2-5.4-0.5
Chebyshev(coeffs=[[-43.0914,1.96774,-0.0219434,-0.0117165],[45.0438,0.0263126,0.0177547,0.00934929],[-0.422336,0.00493093,0.00341087,0.00187411],[-0.196725,-0.000827296,-0.000521667,-0.000240543],[-0.0101799,-0.00103822,-0.000710274,-0.000382993],[0.0590338,-0.0015685,-0.00105955,-0.000559076]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 142.32
S298 (cal/mol*K) = 46.28
G298 (kcal/mol) = 128.53
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), O(9); S(161), S(164); S(161)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.309e+01 1.968e+00 -2.194e-02 -1.172e-02 / CHEB/ 4.504e+01 2.631e-02 1.775e-02 9.349e-03 / CHEB/ -4.223e-01 4.931e-03 3.411e-03 1.874e-03 / CHEB/ -1.967e-01 -8.273e-04 -5.217e-04 -2.405e-04 / CHEB/ -1.018e-02 -1.038e-03 -7.103e-04 -3.830e-04 / CHEB/ 5.903e-02 -1.569e-03 -1.060e-03 -5.591e-04 /
4879. S(200) ⇔ O(9) + S(164) PDepNetwork #531
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.4-6.8-0.7+2.2
log10(k(10 bar)/[mole,m,s]) -24.4-5.8+0.3+3.2
Chebyshev(coeffs=[[-22.9832,1.98168,-0.0125524,-0.00678878],[27.1419,0.020607,0.0140603,0.00754877],[-0.148632,-0.00195799,-0.00127628,-0.000629969],[-0.0948742,-0.00159931,-0.0011014,-0.000600699],[-0.0556733,0.000471345,0.000306617,0.000150734],[-0.0154637,-0.000564456,-0.000379945,-0.00019921]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 84.65
S298 (cal/mol*K) = 35.97
G298 (kcal/mol) = 73.93
! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), O(9); S(200), S(164); S(200)(+M)=O(9)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.298e+01 1.982e+00 -1.255e-02 -6.789e-03 / CHEB/ 2.714e+01 2.061e-02 1.406e-02 7.549e-03 / CHEB/ -1.486e-01 -1.958e-03 -1.276e-03 -6.300e-04 / CHEB/ -9.487e-02 -1.599e-03 -1.101e-03 -6.007e-04 / CHEB/ -5.567e-02 4.713e-04 3.066e-04 1.507e-04 / CHEB/ -1.546e-02 -5.645e-04 -3.799e-04 -1.992e-04 /
4911. CF3(45) + 2-BTP(1) ⇔ CF3(45) + S(164) PDepNetwork #451
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.8-5.9-1.0+1.6
log10(k(10 bar)/[mole,m,s]) -20.0-6.0-1.0+1.6
Chebyshev(coeffs=[[-11.7911,-0.392269,-0.173957,-0.0310366],[20.4356,0.475187,0.189993,0.0159542],[0.433751,-0.0417802,0.00977898,0.0239119],[0.100619,-0.0562,-0.0293434,-0.00566092],[0.047416,-0.000652412,-0.00623868,-0.00696317],[0.0249043,0.0134952,0.00659711,0.000799067]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #451 ! Flux pairs: 2-BTP(1), S(164); CF3(45), CF3(45); CF3(45)+2-BTP(1)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.179e+01 -3.923e-01 -1.740e-01 -3.104e-02 / CHEB/ 2.044e+01 4.752e-01 1.900e-01 1.595e-02 / CHEB/ 4.338e-01 -4.178e-02 9.779e-03 2.391e-02 / CHEB/ 1.006e-01 -5.620e-02 -2.934e-02 -5.661e-03 / CHEB/ 4.742e-02 -6.524e-04 -6.239e-03 -6.963e-03 / CHEB/ 2.490e-02 1.350e-02 6.597e-03 7.991e-04 /
4969. CH3(19) + CH2CO(28) ⇔ CH2(S)(25) + CH2CHO(35) PDepNetwork #237
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.0-11.3-5.4-2.5
log10(k(10 bar)/[mole,m,s]) -29.0-11.3-5.4-2.6
Chebyshev(coeffs=[[-20.7321,-0.0620056,-0.0410753,-0.0209285],[26.0379,0.067024,0.0437295,0.0216504],[-0.0931598,-0.00525952,-0.0028145,-0.00080754],[-0.0334094,-0.00623448,-0.00423772,-0.00225706],[-0.0142513,-0.00142351,-0.00104257,-0.000625452],[-0.00626905,0.000876166,0.000559983,0.000265503]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 82.14
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = 81.96
! PDep reaction: PDepNetwork #237 ! Flux pairs: CH2CO(28), CH2CHO(35); CH3(19), CH2(S)(25); CH3(19)+CH2CO(28)(+M)=CH2(S)(25)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.073e+01 -6.201e-02 -4.108e-02 -2.093e-02 / CHEB/ 2.604e+01 6.702e-02 4.373e-02 2.165e-02 / CHEB/ -9.316e-02 -5.260e-03 -2.814e-03 -8.075e-04 / CHEB/ -3.341e-02 -6.234e-03 -4.238e-03 -2.257e-03 / CHEB/ -1.425e-02 -1.424e-03 -1.043e-03 -6.255e-04 / CHEB/ -6.269e-03 8.762e-04 5.600e-04 2.655e-04 /
4970. CH3(19) + CH2CO(28) ⇔ CH2(T)(18) + CH3CO(34) PDepNetwork #237
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.4-6.6-1.7+0.8
log10(k(10 bar)/[mole,m,s]) -21.5-6.6-1.7+0.8
Chebyshev(coeffs=[[-13.5168,-0.124228,-0.077819,-0.0355822],[21.7847,0.132264,0.080199,0.0341157],[-0.0255941,-0.00541204,-0.000787342,0.0021104],[-0.0164726,-0.0127655,-0.00820796,-0.00392092],[-0.00755629,-0.00348293,-0.00261428,-0.00161557],[-0.00286226,0.00168209,0.000926412,0.000293935]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 67.65
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = 66.43
! PDep reaction: PDepNetwork #237 ! Flux pairs: CH2CO(28), CH3CO(34); CH3(19), CH2(T)(18); CH3(19)+CH2CO(28)(+M)=CH2(T)(18)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.352e+01 -1.242e-01 -7.782e-02 -3.558e-02 / CHEB/ 2.178e+01 1.323e-01 8.020e-02 3.412e-02 / CHEB/ -2.559e-02 -5.412e-03 -7.873e-04 2.110e-03 / CHEB/ -1.647e-02 -1.277e-02 -8.208e-03 -3.921e-03 / CHEB/ -7.556e-03 -3.483e-03 -2.614e-03 -1.616e-03 / CHEB/ -2.862e-03 1.682e-03 9.264e-04 2.939e-04 /
5106. BR(90) + CH3CO(34) ⇔ HBR(92) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.3+6.8+7.1
Arrhenius(A=(370377,'m^3/(mol*s)'), n=0.637833, Ea=(22.9129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -44.45
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -45.00
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+CH3CO(34)=HBR(92)+CH2CO(28) 3.703770e+11 0.638 5.476
5107. BR(90) + CH2CHO(35) ⇔ HBR(92) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+6.8+6.9
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(4.34304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -49.96
S298 (cal/mol*K) = 3.90
G298 (kcal/mol) = -51.12
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O BR(90)+CH2CHO(35)=HBR(92)+CH2CO(28) 1.000000e+13 0.000 1.038
5110. H(8) + S(559) ⇔ HBR(92) + CH2CO(28) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.0+6.9
Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(3.14785,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")
H298 (kcal/mol) = -72.39
S298 (cal/mol*K) = 7.00
G298 (kcal/mol) = -74.48
! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(559)=HBR(92)+CH2CO(28) 8.953050e+16 -1.200 0.752
5122. HCCO(21) + S(127) ⇔ CH2CO(28) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -64.81
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -63.50
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(127)=CH2CO(28)+CF3CCH(84) 6.666660e+11 0.000 0.000
5132. OH(2) + S(127) ⇔ H2O(5) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.7+7.0+7.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(4780,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -77.25
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -75.91
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); OH(2), H2O(5); ! Matched reaction 173 C3H2F3 + HO <=> C3HF3 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C] ! family: Disproportionation OH(2)+S(127)=H2O(5)+CF3CCH(84) 5.000000e+13 0.000 4.780
5134. CF3(45) + S(127) ⇔ CHF3(42) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] family: Disproportionation""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -62.27
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF3(45), CHF3(42); ! Matched reaction 176 C3H2F3 + CF3 <=> CHF3 + C3HF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+S(127)=CHF3(42)+CF3CCH(84) 2.000000e+13 0.000 0.000
5139. CH3(19) + S(130) ⇔ CBr(425) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.42288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = -59.91
! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(130)=CBr(425)+CF3CCH(84) 1.916180e+15 -0.546 0.340
4910. CF3(45) + 2-BTP(1) ⇔ S(814) PDepNetwork #451
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+5.5+5.8+5.6
log10(k(10 bar)/[mole,m,s]) +3.6+5.7+6.3+6.3
Chebyshev(coeffs=[[9.7125,0.424561,-0.059295,0.0008568],[2.14811,0.726588,-0.0832349,-0.00421119],[-0.226464,0.450342,-0.013799,-0.0119528],[-0.223761,0.189783,0.0315325,-0.0101724],[-0.125553,0.042951,0.0343295,-0.00180582],[-0.0632874,-0.000689948,0.0158454,0.00376273]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -39.12
S298 (cal/mol*K) = -32.83
G298 (kcal/mol) = -29.33
! PDep reaction: PDepNetwork #451 ! Flux pairs: CF3(45), S(814); 2-BTP(1), S(814); CF3(45)+2-BTP(1)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.713e+00 4.246e-01 -5.929e-02 8.568e-04 / CHEB/ 2.148e+00 7.266e-01 -8.323e-02 -4.211e-03 / CHEB/ -2.265e-01 4.503e-01 -1.380e-02 -1.195e-02 / CHEB/ -2.238e-01 1.898e-01 3.153e-02 -1.017e-02 / CHEB/ -1.256e-01 4.295e-02 3.433e-02 -1.806e-03 / CHEB/ -6.329e-02 -6.899e-04 1.585e-02 3.763e-03 /
5354. S(814) ⇔ CF3(45) + S(164) PDepNetwork #544
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.3-8.6-1.7+1.7
log10(k(10 bar)/[mole,m,s]) -28.6-7.7-0.7+2.7
Chebyshev(coeffs=[[-26.8434,1.57201,-0.186917,-0.0316106],[30.7155,0.486566,0.186622,0.00937617],[-0.0902795,-0.0204626,0.0208597,0.0259115],[0.00725966,-0.0540107,-0.0247991,-0.00146711],[-0.00712165,-0.0043598,-0.00763963,-0.00636581],[-0.0487852,0.0134326,0.00573891,-0.000133184]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 95.26
S298 (cal/mol*K) = 45.03
G298 (kcal/mol) = 81.84
! PDep reaction: PDepNetwork #544 ! Flux pairs: S(814), CF3(45); S(814), S(164); S(814)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.684e+01 1.572e+00 -1.869e-01 -3.161e-02 / CHEB/ 3.072e+01 4.866e-01 1.866e-01 9.376e-03 / CHEB/ -9.028e-02 -2.046e-02 2.086e-02 2.591e-02 / CHEB/ 7.260e-03 -5.401e-02 -2.480e-02 -1.467e-03 / CHEB/ -7.122e-03 -4.360e-03 -7.640e-03 -6.366e-03 / CHEB/ -4.879e-02 1.343e-02 5.739e-03 -1.332e-04 /
350. S(130) + S(140) ⇔ 2-BTP(1) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.3+6.1+6.0
Arrhenius(A=(3.24e+08,'m^3/(mol*s)'), n=-0.75, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.65
S298 (cal/mol*K) = -15.52
G298 (kcal/mol) = -64.03
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 S(130)+S(140)=2-BTP(1)+2-BTP(1) 3.240000e+14 -0.750 0.000
356. CH3(19) + S(140) ⇔ CH4(3) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.0+5.9+5.9
Arrhenius(A=(3.37749e+07,'m^3/(mol*s)'), n=-0.5, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=2.413897921625164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R',), comment="""Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.89
S298 (cal/mol*K) = -15.26
G298 (kcal/mol) = -58.34
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_Sp-2C-1R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 3.0 CH3(19)+S(140)=CH4(3)+2-BTP(1) 3.377490e+13 -0.500 0.000
559. H(8) + S(140) ⇔ H2(10) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.79388e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.12
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -59.27
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=H2(10)+2-BTP(1) 6.000000e+12 -0.000 0.000
612. O2(4) + S(140) ⇔ HO2(13) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.2+4.7+5.4
Arrhenius(A=(4.338e+07,'m^3/(mol*s)'), n=4.65296e-09, Ea=(85.4004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -4.80
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 6.0 O2(4)+S(140)=HO2(13)+2-BTP(1) 4.338000e+13 0.000 20.411
637. HO2(13) + S(140) ⇔ H2O2(14) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(519615,'m^3/(mol*s)'), n=-3.34254e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.9914789396273076e-09, var=2.4138979214679144, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.43
S298 (cal/mol*K) = -12.07
G298 (kcal/mol) = -41.83
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_N-4R->C_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 HO2(13)+S(140)=H2O2(14)+2-BTP(1) 5.196150e+11 -0.000 0.000
901. CH2(T)(18) + S(140) ⇔ CH3(19) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+7.9
Arrhenius(A=(9.03e+07,'m^3/(mol*s)'), n=-2.23133e-08, Ea=(1.12627,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -64.45
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+S(140)=CH3(19)+2-BTP(1) 9.030000e+13 -0.000 0.269
994. HCO(17) + S(140) ⇔ CH2O(20) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+5.9+5.9
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.64223,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -46.21
S298 (cal/mol*K) = -14.69
G298 (kcal/mol) = -41.84
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCO(17)+S(140)=CH2O(20)+2-BTP(1) 9.999990e+11 0.000 0.632
1041. C2H(22) + S(140) ⇔ C2H2(23) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -91.24
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = -86.37
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H(22)+S(140)=C2H2(23)+2-BTP(1) 9.999990e+11 0.000 0.000
1073. CH3O(27) + S(140) ⇔ CH3OH(26) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.2+6.0
Arrhenius(A=(3.73539e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(5.39131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.07
S298 (cal/mol*K) = -11.84
G298 (kcal/mol) = -59.54
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(140)=CH3OH(26)+2-BTP(1) 3.735390e+17 -1.636 1.289
1075. CH2OH(33) + S(140) ⇔ CH3OH(26) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.573664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -53.99
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = -49.76
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+S(140)=CH3OH(26)+2-BTP(1) 9.999990e+11 0.000 0.137
1159. HCCO(21) + S(140) ⇔ CH2CO(28) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.24
S298 (cal/mol*K) = -12.17
G298 (kcal/mol) = -60.61
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+S(140)=CH2CO(28)+2-BTP(1) 9.999990e+11 0.000 0.000
1232. C2H3(29) + S(140) ⇔ C2H4(30) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -68.35
S298 (cal/mol*K) = -16.80
G298 (kcal/mol) = -63.34
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H3(29)+S(140)=C2H4(30)+2-BTP(1) 9.999990e+11 0.000 0.000
1248. C2H5(32) + S(140) ⇔ C2H6(31) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -58.66
S298 (cal/mol*K) = -16.66
G298 (kcal/mol) = -53.70
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(140)=C2H6(31)+2-BTP(1) 9.999990e+11 0.000 0.000
1326. CH2CHO(35) + S(140) ⇔ CH3CHO(36) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.790678,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -12.14
G298 (kcal/mol) = -49.16
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2CHO(35)+S(140)=CH3CHO(36)+2-BTP(1) 9.999990e+11 0.000 0.189
1328. CH3CO(34) + S(140) ⇔ CH3CHO(36) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.9+5.9
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.26396,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -47.27
S298 (cal/mol*K) = -14.20
G298 (kcal/mol) = -43.04
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(140)=CH3CHO(36)+2-BTP(1) 9.999990e+11 0.000 0.541
1348. O(9) + S(140) ⇔ OH(2) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+07,'m^3/(mol*s)'), n=1.9444e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -60.72
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -58.36
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 O(9)+S(140)=OH(2)+2-BTP(1) 9.000000e+13 0.000 0.000
1356. OH(2) + S(140) ⇔ H2O(5) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.3+7.5+7.6
Arrhenius(A=(3.53358e+06,'m^3/(mol*s)'), n=0.389032, Ea=(8.0105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.019798037294047843, var=0.24093979244798794, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -12.24
G298 (kcal/mol) = -73.02
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O ! Multiplied by reaction path degeneracy 3.0 OH(2)+S(140)=H2O(5)+2-BTP(1) 3.533580e+12 0.389 1.915
1565. BR(90) + S(140) ⇔ HBR(92) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.3+6.8+7.1
Arrhenius(A=(370377,'m^3/(mol*s)'), n=0.637833, Ea=(22.1147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.31
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -43.02
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 3.0 BR(90)+S(140)=HBR(92)+2-BTP(1) 3.703770e+11 0.638 5.286
5397. O2(4) + S(140) ⇔ HO2(13) + 2-BTP(1) PDepNetwork #547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.1+0.4+1.6+2.3
log10(k(10 bar)/[mole,m,s]) -2.1+0.4+1.6+2.3
Chebyshev(coeffs=[[4.56732,-0.075053,-0.0445852,-0.0183725],[3.66312,0.115054,0.067308,0.0267657],[0.409609,-0.0479585,-0.0262093,-0.0086943],[0.15414,0.00467602,0.00095671,-0.001249],[0.0573534,0.00420341,0.00299842,0.00164563],[0.0210949,-0.00057885,-0.000177365,0.000108234]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -7.07
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -4.80
! PDep reaction: PDepNetwork #547 ! Flux pairs: S(140), 2-BTP(1); O2(4), HO2(13); O2(4)+S(140)(+M)=HO2(13)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.567e+00 -7.505e-02 -4.459e-02 -1.837e-02 / CHEB/ 3.663e+00 1.151e-01 6.731e-02 2.677e-02 / CHEB/ 4.096e-01 -4.796e-02 -2.621e-02 -8.694e-03 / CHEB/ 1.541e-01 4.676e-03 9.567e-04 -1.249e-03 / CHEB/ 5.735e-02 4.203e-03 2.998e-03 1.646e-03 / CHEB/ 2.109e-02 -5.788e-04 -1.774e-04 1.082e-04 /
3753. CF3(45) + S(140) ⇔ CHF3(42) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -63.73
S298 (cal/mol*K) = -14.58
G298 (kcal/mol) = -59.38
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF3(45)+S(140)=CHF3(42)+2-BTP(1) 3.000000e+13 -0.000 0.000
3770. H(8) + 2-BTP(1) ⇔ S(140) PDepNetwork #36
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+7.2+7.4+7.4
log10(k(10 bar)/[mole,m,s]) +6.3+7.2+7.6+7.8
Chebyshev(coeffs=[[12.4268,0.235928,-0.051533,0.00114703],[0.924467,0.425741,-0.0880339,-2.62874e-05],[-0.0211699,0.31009,-0.0523001,-0.00467039],[-0.0917351,0.176216,-0.0158502,-0.00727413],[-0.0559891,0.0701219,0.00619781,-0.00584669],[-0.0180891,0.0103347,0.0117622,-0.00207701]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.09
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -37.90
! PDep reaction: PDepNetwork #36 ! Flux pairs: H(8), S(140); 2-BTP(1), S(140); H(8)+2-BTP(1)(+M)=S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.243e+01 2.359e-01 -5.153e-02 1.147e-03 / CHEB/ 9.245e-01 4.257e-01 -8.803e-02 -2.629e-05 / CHEB/ -2.117e-02 3.101e-01 -5.230e-02 -4.670e-03 / CHEB/ -9.174e-02 1.762e-01 -1.585e-02 -7.274e-03 / CHEB/ -5.599e-02 7.012e-02 6.198e-03 -5.847e-03 / CHEB/ -1.809e-02 1.033e-02 1.176e-02 -2.077e-03 /
4218. CH2CO(28) + 2-BTP(1) ⇔ HCCO(21) + S(140) PDepNetwork #367
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.0-8.6-4.2-2.1
log10(k(10 bar)/[mole,m,s]) -23.8-8.8-4.3-2.1
Chebyshev(coeffs=[[-15.4639,-1.12167,-0.0673346,0.001649],[21.1741,1.02583,0.0059845,-0.010894],[-0.398521,0.21098,0.0478038,0.00119301],[-0.1928,-0.064401,0.0126279,0.0042643],[-0.00764799,-0.054706,-0.003125,0.00073459],[0.0459066,-0.0116909,-0.00121078,6.22898e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 64.24
S298 (cal/mol*K) = 12.17
G298 (kcal/mol) = 60.61
! PDep reaction: PDepNetwork #367 ! Flux pairs: 2-BTP(1), S(140); CH2CO(28), HCCO(21); CH2CO(28)+2-BTP(1)(+M)=HCCO(21)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.546e+01 -1.122e+00 -6.733e-02 1.649e-03 / CHEB/ 2.117e+01 1.026e+00 5.984e-03 -1.089e-02 / CHEB/ -3.985e-01 2.110e-01 4.780e-02 1.193e-03 / CHEB/ -1.928e-01 -6.440e-02 1.263e-02 4.264e-03 / CHEB/ -7.648e-03 -5.471e-02 -3.125e-03 7.346e-04 / CHEB/ 4.591e-02 -1.169e-02 -1.211e-03 6.229e-05 /
5373. S(164) + S(140) ⇔ 2-BTP(1) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(46.3668,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -56.14
S298 (cal/mol*K) = -12.20
G298 (kcal/mol) = -52.51
! Template reaction: Disproportionation ! Flux pairs: S(140), S(140); S(164), 2-BTP(1); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(164)+S(140)=2-BTP(1)+S(140) 4.636680e+07 1.757 0.000
5386. S(140) ⇔ H(8) + S(164) PDepNetwork #546
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.9-7.7-2.5-0.3
log10(k(10 bar)/[mole,m,s]) -25.4-6.9-1.6+0.6
Chebyshev(coeffs=[[-24.6781,1.37524,-0.255289,-0.0320009],[27.16,0.431127,0.130292,-0.0206287],[-1.12399,0.101882,0.0524391,0.0106686],[-0.368578,-0.0176951,0.00399788,0.00962598],[-0.100831,-0.0298302,-0.0103873,0.00174926],[-0.0212639,-0.0134571,-0.0076539,-0.00205488]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 98.23
S298 (cal/mol*K) = 26.25
G298 (kcal/mol) = 90.41
! PDep reaction: PDepNetwork #546 ! Flux pairs: S(140), H(8); S(140), S(164); S(140)(+M)=H(8)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.468e+01 1.375e+00 -2.553e-01 -3.200e-02 / CHEB/ 2.716e+01 4.311e-01 1.303e-01 -2.063e-02 / CHEB/ -1.124e+00 1.019e-01 5.244e-02 1.067e-02 / CHEB/ -3.686e-01 -1.770e-02 3.998e-03 9.626e-03 / CHEB/ -1.008e-01 -2.983e-02 -1.039e-02 1.749e-03 / CHEB/ -2.126e-02 -1.346e-02 -7.654e-03 -2.055e-03 /
5398. O2(4) + S(140) ⇔ HBR(92) + S(162) PDepNetwork #547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.4-3.0-0.6+0.6
log10(k(10 bar)/[mole,m,s]) -9.4-3.0-0.6+0.6
Chebyshev(coeffs=[[-2.29568,-0.00310306,-0.00215271,-0.00118868],[9.32366,0.00427573,0.00296424,0.00163496],[0.283728,-0.0015801,-0.00109321,-0.000600928],[0.0878319,6.49872e-05,4.30221e-05,2.18666e-05],[0.0300368,0.000117411,8.19789e-05,4.57489e-05],[0.0118233,3.85349e-05,2.68875e-05,1.49885e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.14
S298 (cal/mol*K) = -12.41
G298 (kcal/mol) = -5.44
! PDep reaction: PDepNetwork #547 ! Flux pairs: S(140), S(162); O2(4), HBR(92); O2(4)+S(140)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.296e+00 -3.103e-03 -2.153e-03 -1.189e-03 / CHEB/ 9.324e+00 4.276e-03 2.964e-03 1.635e-03 / CHEB/ 2.837e-01 -1.580e-03 -1.093e-03 -6.009e-04 / CHEB/ 8.783e-02 6.499e-05 4.302e-05 2.187e-05 / CHEB/ 3.004e-02 1.174e-04 8.198e-05 4.575e-05 / CHEB/ 1.182e-02 3.853e-05 2.689e-05 1.499e-05 /
5449. O2(4) + S(814) ⇔ S(1732) PDepNetwork #545
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.7+5.8+4.9+4.2
log10(k(10 bar)/[mole,m,s]) +6.7+6.4+5.7+5.1
Chebyshev(coeffs=[[11.9271,0.687308,-0.0706139,-0.00322901],[-1.27739,1.01409,-0.056713,-0.014552],[-0.67803,0.368234,0.0512548,-0.0104689],[-0.221697,-0.00291262,0.0564391,0.00642825],[-0.0613326,-0.0590919,0.0152762,0.0108373],[-0.0382983,-0.0193129,-0.00291002,0.00454944]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = -20.12
! PDep reaction: PDepNetwork #545 ! Flux pairs: O2(4), S(1732); S(814), S(1732); O2(4)+S(814)(+M)=S(1732)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.193e+01 6.873e-01 -7.061e-02 -3.229e-03 / CHEB/ -1.277e+00 1.014e+00 -5.671e-02 -1.455e-02 / CHEB/ -6.780e-01 3.682e-01 5.125e-02 -1.047e-02 / CHEB/ -2.217e-01 -2.913e-03 5.644e-02 6.428e-03 / CHEB/ -6.133e-02 -5.909e-02 1.528e-02 1.084e-02 / CHEB/ -3.830e-02 -1.931e-02 -2.910e-03 4.549e-03 /
5534. O(9) + 2-BTP(1) ⇔ OH(2) + S(130) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.0+2.9+4.4+4.8
log10(k(10 bar)/[mole,m,s]) -3.4+2.4+4.2+4.7
Chebyshev(coeffs=[[4.66512,-1.73797,-0.329645,0.0336948],[6.24731,1.5982,0.169567,-0.0759978],[0.397392,0.278355,0.146467,0.00785619],[-0.202784,-0.0595823,0.0277387,0.0188888],[-0.203182,-0.0869636,-0.0133408,0.0107864],[-0.112762,-0.0498909,-0.0185813,0.000490474]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = 5.67
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(130); O(9), OH(2); O(9)+2-BTP(1)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.665e+00 -1.738e+00 -3.296e-01 3.369e-02 / CHEB/ 6.247e+00 1.598e+00 1.696e-01 -7.600e-02 / CHEB/ 3.974e-01 2.784e-01 1.465e-01 7.856e-03 / CHEB/ -2.028e-01 -5.958e-02 2.774e-02 1.889e-02 / CHEB/ -2.032e-01 -8.696e-02 -1.334e-02 1.079e-02 / CHEB/ -1.128e-01 -4.989e-02 -1.858e-02 4.905e-04 /
5580. O2(4) + C2H5(32) ⇔ CH2(S)(25) + CH3O2(428) PDepNetwork #398
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.7-15.9-8.9-5.4
log10(k(10 bar)/[mole,m,s]) -36.7-15.9-8.9-5.4
Chebyshev(coeffs=[[-27.7986,-0.000754561,-0.000524957,-0.000291236],[30.3117,-0.000419234,-0.000291479,-0.000161535],[0.163031,-0.000134385,-9.3332e-05,-5.1631e-05],[-0.00228159,-0.000143989,-0.000100049,-5.53892e-05],[-0.0216564,-0.000132153,-9.18389e-05,-5.08576e-05],[-0.015774,-7.67741e-05,-5.33397e-05,-2.95251e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.79
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 76.75
! PDep reaction: PDepNetwork #398 ! Flux pairs: C2H5(32), CH3O2(428); O2(4), CH2(S)(25); O2(4)+C2H5(32)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.780e+01 -7.546e-04 -5.250e-04 -2.912e-04 / CHEB/ 3.031e+01 -4.192e-04 -2.915e-04 -1.615e-04 / CHEB/ 1.630e-01 -1.344e-04 -9.333e-05 -5.163e-05 / CHEB/ -2.282e-03 -1.440e-04 -1.000e-04 -5.539e-05 / CHEB/ -2.166e-02 -1.322e-04 -9.184e-05 -5.086e-05 / CHEB/ -1.577e-02 -7.677e-05 -5.334e-05 -2.953e-05 /
5582. O2(4) + C2H5(32) ⇔ OH(2) + CH3CHO(36) PDepNetwork #398
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.8+3.0+3.8+4.2
log10(k(10 bar)/[mole,m,s]) +0.5+2.9+3.7+4.2
Chebyshev(coeffs=[[7.10781,-0.455585,-0.190404,-0.0305152],[3.09628,0.410374,0.150547,0.00629259],[0.227489,0.0630398,0.0340873,0.0116948],[0.0200714,-0.0347738,-0.00733095,0.00407615],[-0.0125779,-0.022726,-0.00960706,-0.00139597],[-0.00800847,-0.00353241,-0.00332628,-0.00171565]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -59.47
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -59.45
! PDep reaction: PDepNetwork #398 ! Flux pairs: C2H5(32), CH3CHO(36); O2(4), OH(2); O2(4)+C2H5(32)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.108e+00 -4.556e-01 -1.904e-01 -3.052e-02 / CHEB/ 3.096e+00 4.104e-01 1.505e-01 6.293e-03 / CHEB/ 2.275e-01 6.304e-02 3.409e-02 1.169e-02 / CHEB/ 2.007e-02 -3.477e-02 -7.331e-03 4.076e-03 / CHEB/ -1.258e-02 -2.273e-02 -9.607e-03 -1.396e-03 / CHEB/ -8.008e-03 -3.532e-03 -3.326e-03 -1.716e-03 /
5597. CH3(19) + CH2CO(28) ⇔ CH2(S)(25) + CH3CO(34) PDepNetwork #236
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.6-11.7-5.9-2.9
log10(k(10 bar)/[mole,m,s]) -28.6-11.7-5.9-2.9
Chebyshev(coeffs=[[-20.2202,-0.000606258,-0.000421858,-0.000234109],[24.8575,0.000346997,0.000241391,0.000133901],[0.167295,-0.000210826,-0.000146659,-8.13503e-05],[0.0892423,-8.25152e-05,-5.74263e-05,-3.18768e-05],[0.0290225,6.43418e-06,4.47428e-06,2.48036e-06],[0.0189142,2.31942e-06,1.61921e-06,9.03391e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.63
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = 75.84
! PDep reaction: PDepNetwork #236 ! Flux pairs: CH2CO(28), CH3CO(34); CH3(19), CH2(S)(25); CH3(19)+CH2CO(28)(+M)=CH2(S)(25)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.022e+01 -6.063e-04 -4.219e-04 -2.341e-04 / CHEB/ 2.486e+01 3.470e-04 2.414e-04 1.339e-04 / CHEB/ 1.673e-01 -2.108e-04 -1.467e-04 -8.135e-05 / CHEB/ 8.924e-02 -8.252e-05 -5.743e-05 -3.188e-05 / CHEB/ 2.902e-02 6.434e-06 4.474e-06 2.480e-06 / CHEB/ 1.891e-02 2.319e-06 1.619e-06 9.034e-07 /
5598. CH3(19) + CH2CO(28) ⇔ CO(15) + C2H5(32) PDepNetwork #236
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.1+2.9+4.0+4.7
log10(k(10 bar)/[mole,m,s]) -0.1+2.9+4.0+4.7
Chebyshev(coeffs=[[6.47632,-0.00674712,-0.00467261,-0.00257267],[4.34752,0.00710111,0.00490798,0.00269329],[0.207997,-0.00178328,-0.00122659,-0.00066765],[0.09774,-0.000390538,-0.000273345,-0.000153143],[0.0410909,0.0003282,0.000226676,0.00012424],[0.0155602,5.41196e-05,3.82139e-05,2.17138e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -20.80
! PDep reaction: PDepNetwork #236 ! Flux pairs: CH2CO(28), C2H5(32); CH3(19), CO(15); CH3(19)+CH2CO(28)(+M)=CO(15)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 / CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 / CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.676e-04 / CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 / CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 / CHEB/ 1.556e-02 5.412e-05 3.821e-05 2.171e-05 /
5628. CH3CHO(36) + 2-BTP(1) ⇔ CH3CHO(36) + S(164) PDepNetwork #418
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.0-8.7-3.2-0.5
log10(k(10 bar)/[mole,m,s]) -25.0-8.7-3.2-0.5
Chebyshev(coeffs=[[-16.6859,-0.0193482,-0.0133058,-0.0072405],[23.7067,0.0159083,0.0108806,0.0058659],[0.178842,0.000829468,0.000609115,0.000367039],[0.012908,0.000258873,0.000180968,0.000101215],[-0.00853755,5.69876e-05,4.0101e-05,2.26624e-05],[-0.00769642,-3.54103e-06,-2.24878e-06,-1.05107e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #418 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.669e+01 -1.935e-02 -1.331e-02 -7.240e-03 / CHEB/ 2.371e+01 1.591e-02 1.088e-02 5.866e-03 / CHEB/ 1.788e-01 8.295e-04 6.091e-04 3.670e-04 / CHEB/ 1.291e-02 2.589e-04 1.810e-04 1.012e-04 / CHEB/ -8.538e-03 5.699e-05 4.010e-05 2.266e-05 / CHEB/ -7.696e-03 -3.541e-06 -2.249e-06 -1.051e-06 / DUPLICATE
263. CHF3(42) ⇔ HF(38) + CF2(43) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.3+0.3+4.5+6.3
log10(k(10 bar)/[mole,m,s]) -12.3+1.3+5.5+7.3
ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00
G298 (kcal/mol) = 44.09
! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CO2(16)/2.00/ CO(15)/1.50/ H2(10)/2.00/
5675. CH3CHO(36) + 2-BTP(1) ⇔ CH3CHO(36) + S(164) PDepNetwork #417
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.3-8.1-2.6+0.2
log10(k(10 bar)/[mole,m,s]) -24.3-8.1-2.6+0.2
Chebyshev(coeffs=[[-15.9218,-0.0241431,-0.0165711,-0.00898771],[23.5217,0.0173334,0.0118069,0.00632043],[0.283425,0.00141821,0.0010204,0.000596668],[0.0343911,0.000949743,0.000657157,0.000361331],[-0.0128777,0.000474639,0.000329784,0.000182562],[-0.0169709,0.000188235,0.000131382,7.32754e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #417 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.592e+01 -2.414e-02 -1.657e-02 -8.988e-03 / CHEB/ 2.352e+01 1.733e-02 1.181e-02 6.320e-03 / CHEB/ 2.834e-01 1.418e-03 1.020e-03 5.967e-04 / CHEB/ 3.439e-02 9.497e-04 6.572e-04 3.613e-04 / CHEB/ -1.288e-02 4.746e-04 3.298e-04 1.826e-04 / CHEB/ -1.697e-02 1.882e-04 1.314e-04 7.328e-05 / DUPLICATE
5719. CH3CHO(36) + 2-BTP(1) ⇔ CH3CHO(36) + S(164) PDepNetwork #416
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.3-8.1-3.0-0.5
log10(k(10 bar)/[mole,m,s]) -23.3-8.1-3.0-0.5
Chebyshev(coeffs=[[-15.2059,-0.0236409,-0.0162033,-0.00876698],[22.14,0.0213215,0.0145291,0.0077832],[0.0800996,0.0014373,0.00105348,0.000632988],[-0.0379191,0.000230891,0.000164348,9.46233e-05],[-0.0293309,-0.000193045,-0.000131557,-7.04748e-05],[-0.0135516,-0.000214824,-0.000148433,-8.1412e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #416 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.521e+01 -2.364e-02 -1.620e-02 -8.767e-03 / CHEB/ 2.214e+01 2.132e-02 1.453e-02 7.783e-03 / CHEB/ 8.010e-02 1.437e-03 1.053e-03 6.330e-04 / CHEB/ -3.792e-02 2.309e-04 1.643e-04 9.462e-05 / CHEB/ -2.933e-02 -1.930e-04 -1.316e-04 -7.047e-05 / CHEB/ -1.355e-02 -2.148e-04 -1.484e-04 -8.141e-05 / DUPLICATE
5767. CH3CHO(36) + 2-BTP(1) ⇔ CH3CHO(36) + S(164) PDepNetwork #415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.8-6.9-2.0+0.3
log10(k(10 bar)/[mole,m,s]) -21.8-6.9-2.0+0.3
Chebyshev(coeffs=[[-13.8241,-0.0237068,-0.0162442,-0.00878512],[21.6577,0.0218375,0.0148858,0.00797888],[-0.0240763,0.00216173,0.00155089,0.00090295],[-0.101296,0.00031572,0.000224469,0.000128978],[-0.0517066,-0.000483239,-0.000330913,-0.000178759],[-0.0129663,-0.000487661,-0.000337252,-0.000185252]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #415 ! Flux pairs: 2-BTP(1), S(164); CH3CHO(36), CH3CHO(36); CH3CHO(36)+2-BTP(1)(+M)=CH3CHO(36)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.382e+01 -2.371e-02 -1.624e-02 -8.785e-03 / CHEB/ 2.166e+01 2.184e-02 1.489e-02 7.979e-03 / CHEB/ -2.408e-02 2.162e-03 1.551e-03 9.030e-04 / CHEB/ -1.013e-01 3.157e-04 2.245e-04 1.290e-04 / CHEB/ -5.171e-02 -4.832e-04 -3.309e-04 -1.788e-04 / CHEB/ -1.297e-02 -4.877e-04 -3.373e-04 -1.853e-04 / DUPLICATE
5807. CH3(19) + 2-BTP(1) ⇔ CH2(S)(25) + S(140) PDepNetwork #242
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.7-7.7-2.2+0.5
log10(k(10 bar)/[mole,m,s]) -24.9-7.8-2.2+0.5
Chebyshev(coeffs=[[-16.6713,-0.367814,-0.18512,-0.0492382],[24.9582,0.345353,0.150307,0.0177779],[-0.0843145,0.000105721,0.0156859,0.0170788],[-0.0559486,-0.0367978,-0.0168684,-0.00154082],[-0.0215443,-0.0084623,-0.00693646,-0.00417145],[-0.00458081,0.00928945,0.00402517,0.000136385]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 77.49
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 73.86
! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(140); CH3(19), CH2(S)(25); CH3(19)+2-BTP(1)(+M)=CH2(S)(25)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.667e+01 -3.678e-01 -1.851e-01 -4.924e-02 / CHEB/ 2.496e+01 3.454e-01 1.503e-01 1.778e-02 / CHEB/ -8.431e-02 1.057e-04 1.569e-02 1.708e-02 / CHEB/ -5.595e-02 -3.680e-02 -1.687e-02 -1.541e-03 / CHEB/ -2.154e-02 -8.462e-03 -6.936e-03 -4.171e-03 / CHEB/ -4.581e-03 9.289e-03 4.025e-03 1.364e-04 /
5808. CH3(19) + 2-BTP(1) ⇔ CH3(19) + S(164) PDepNetwork #242
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.1-2.6+1.5+3.5
log10(k(10 bar)/[mole,m,s]) -15.6-2.7+1.4+3.4
Chebyshev(coeffs=[[-7.71132,-0.663361,-0.241838,-0.019253],[18.4216,0.583582,0.145194,-0.0383595],[-0.0302925,0.0458884,0.0555285,0.0217896],[-0.080273,-0.0525739,-0.00855129,0.012471],[-0.0355653,-0.0210538,-0.0125339,-0.00126699],[-0.00590858,0.0100925,0.000849576,-0.00283532]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(164); CH3(19), CH3(19); CH3(19)+2-BTP(1)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.711e+00 -6.634e-01 -2.418e-01 -1.925e-02 / CHEB/ 1.842e+01 5.836e-01 1.452e-01 -3.836e-02 / CHEB/ -3.029e-02 4.589e-02 5.553e-02 2.179e-02 / CHEB/ -8.027e-02 -5.257e-02 -8.551e-03 1.247e-02 / CHEB/ -3.557e-02 -2.105e-02 -1.253e-02 -1.267e-03 / CHEB/ -5.909e-03 1.009e-02 8.496e-04 -2.835e-03 /
5806. CH3(19) + 2-BTP(1) ⇔ S(427) PDepNetwork #242
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.8+4.4+4.8+4.8
log10(k(10 bar)/[mole,m,s]) +2.8+4.5+5.1+5.3
Chebyshev(coeffs=[[8.89709,0.337532,-0.0691872,-0.00114651],[1.96704,0.589903,-0.110389,-0.00617736],[-0.119617,0.388571,-0.0488328,-0.0125709],[-0.121993,0.182979,0.00338661,-0.0132773],[-0.0574866,0.0521966,0.022879,-0.00747073],[-0.0196056,0.00327784,0.0168669,-0.00080385]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -30.50
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = -21.90
! PDep reaction: PDepNetwork #242 ! Flux pairs: CH3(19), S(427); 2-BTP(1), S(427); CH3(19)+2-BTP(1)(+M)=S(427)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.897e+00 3.375e-01 -6.919e-02 -1.147e-03 / CHEB/ 1.967e+00 5.899e-01 -1.104e-01 -6.177e-03 / CHEB/ -1.196e-01 3.886e-01 -4.883e-02 -1.257e-02 / CHEB/ -1.220e-01 1.830e-01 3.387e-03 -1.328e-02 / CHEB/ -5.749e-02 5.220e-02 2.288e-02 -7.471e-03 / CHEB/ -1.961e-02 3.278e-03 1.687e-02 -8.039e-04 /
5850. S(427) ⇔ CH2(S)(25) + S(140) PDepNetwork #551
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.1-8.5-1.1+2.5
log10(k(10 bar)/[mole,m,s]) -30.4-7.6-0.2+3.5
Chebyshev(coeffs=[[-28.5855,1.61714,-0.192676,-0.0512937],[33.5392,0.335631,0.142938,0.0136714],[-0.27851,0.000434352,0.0150545,0.0159695],[-0.039952,-0.0360654,-0.0160813,-0.000982979],[-0.00878965,-0.00839248,-0.00659031,-0.00371947],[-0.0344105,0.00991284,0.00430768,0.000198133]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 107.99
S298 (cal/mol*K) = 41.03
G298 (kcal/mol) = 95.76
! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), CH2(S)(25); S(427), S(140); S(427)(+M)=CH2(S)(25)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.859e+01 1.617e+00 -1.927e-01 -5.129e-02 / CHEB/ 3.354e+01 3.356e-01 1.429e-01 1.367e-02 / CHEB/ -2.785e-01 4.344e-04 1.505e-02 1.597e-02 / CHEB/ -3.995e-02 -3.607e-02 -1.608e-02 -9.830e-04 / CHEB/ -8.790e-03 -8.392e-03 -6.590e-03 -3.719e-03 / CHEB/ -3.441e-02 9.913e-03 4.308e-03 1.981e-04 /
5852. S(427) ⇔ CH3(19) + S(164) PDepNetwork #551
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.8-2.8+3.0+5.7
log10(k(10 bar)/[mole,m,s]) -20.4-2.0+3.9+6.7
Chebyshev(coeffs=[[-18.9874,1.29606,-0.254918,-0.0194728],[26.7179,0.559505,0.126448,-0.0450313],[-0.314062,0.0523733,0.0536817,0.0171833],[-0.0892563,-0.045309,-0.00415736,0.0128326],[-0.0296813,-0.018472,-0.00974568,0.000509746],[-0.0370548,0.0114167,0.00151915,-0.00226421]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 86.64
S298 (cal/mol*K) = 41.03
G298 (kcal/mol) = 74.41
! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), CH3(19); S(427), S(164); S(427)(+M)=CH3(19)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.899e+01 1.296e+00 -2.549e-01 -1.947e-02 / CHEB/ 2.672e+01 5.595e-01 1.264e-01 -4.503e-02 / CHEB/ -3.141e-01 5.237e-02 5.368e-02 1.718e-02 / CHEB/ -8.926e-02 -4.531e-02 -4.157e-03 1.283e-02 / CHEB/ -2.968e-02 -1.847e-02 -9.746e-03 5.097e-04 / CHEB/ -3.705e-02 1.142e-02 1.519e-03 -2.264e-03 /
4925. CF3(45) + 2-BTP(1) ⇔ S(1620) PDepNetwork #451
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.3+1.9+2.6+2.6
log10(k(10 bar)/[mole,m,s]) -2.3+2.2+3.2+3.5
Chebyshev(coeffs=[[4.37614,0.548015,-0.080957,-0.00653671],[4.65907,0.915801,-0.0754685,-0.00746033],[0.0342338,0.459845,0.0247381,-0.0145741],[-0.416229,0.101567,0.0659753,-0.0035695],[-0.14164,-0.0405183,0.0384874,0.00767287],[0.0403191,-0.0372489,0.00366506,0.00806839]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -36.96
S298 (cal/mol*K) = -33.83
G298 (kcal/mol) = -26.88
! PDep reaction: PDepNetwork #451 ! Flux pairs: CF3(45), S(1620); 2-BTP(1), S(1620); CF3(45)+2-BTP(1)(+M)=S(1620)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.376e+00 5.480e-01 -8.096e-02 -6.537e-03 / CHEB/ 4.659e+00 9.158e-01 -7.547e-02 -7.460e-03 / CHEB/ 3.423e-02 4.598e-01 2.474e-02 -1.457e-02 / CHEB/ -4.162e-01 1.016e-01 6.598e-02 -3.570e-03 / CHEB/ -1.416e-01 -4.052e-02 3.849e-02 7.673e-03 / CHEB/ 4.032e-02 -3.725e-02 3.665e-03 8.068e-03 /
6119. S(1620) ⇔ S(814) PDepNetwork #553
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.7+3.3+4.9+5.2
log10(k(10 bar)/[mole,m,s]) -2.7+4.3+6.1+6.7
Chebyshev(coeffs=[[-3.13769,2.21989,-0.0696464,-0.0172104],[9.40482,0.504591,-0.0506708,0.00389515],[-0.5424,0.381283,-0.0228914,-0.000489649],[-0.445255,0.238606,0.00549452,-0.00227444],[-0.204873,0.109379,0.0116878,-0.00498605],[-0.0728363,0.0368892,0.010183,-0.00260614]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.15
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -2.45
! PDep reaction: PDepNetwork #553 ! Flux pairs: S(1620), S(814); S(1620)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.138e+00 2.220e+00 -6.965e-02 -1.721e-02 / CHEB/ 9.405e+00 5.046e-01 -5.067e-02 3.895e-03 / CHEB/ -5.424e-01 3.813e-01 -2.289e-02 -4.896e-04 / CHEB/ -4.453e-01 2.386e-01 5.495e-03 -2.274e-03 / CHEB/ -2.049e-01 1.094e-01 1.169e-02 -4.986e-03 / CHEB/ -7.284e-02 3.689e-02 1.018e-02 -2.606e-03 /
6069. CF3(45) + 2-BTP(1) ⇔ BR(90) + S(1900) PDepNetwork #451
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.6+4.5+5.4+5.7
log10(k(10 bar)/[mole,m,s]) -0.4+3.9+5.2+5.6
Chebyshev(coeffs=[[7.25992,-1.42153,-0.0813851,-0.00627669],[4.70293,0.950024,-0.0719185,-0.00823526],[0.116639,0.450909,0.0331925,-0.0148726],[-0.240815,0.0748786,0.069952,-0.00178805],[-0.0803502,-0.0580031,0.0355862,0.00987124],[0.0224586,-0.0409025,-0.000657885,0.00866433]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -24.86
! PDep reaction: PDepNetwork #451 ! Flux pairs: 2-BTP(1), S(1900); CF3(45), BR(90); CF3(45)+2-BTP(1)(+M)=BR(90)+S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.260e+00 -1.422e+00 -8.139e-02 -6.277e-03 / CHEB/ 4.703e+00 9.500e-01 -7.192e-02 -8.235e-03 / CHEB/ 1.166e-01 4.509e-01 3.319e-02 -1.487e-02 / CHEB/ -2.408e-01 7.488e-02 6.995e-02 -1.788e-03 / CHEB/ -8.035e-02 -5.800e-02 3.559e-02 9.871e-03 / CHEB/ 2.246e-02 -4.090e-02 -6.579e-04 8.664e-03 /
7150. BR(90) + S(1900) ⇔ S(814) PDepNetwork #608
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.9+1.5+2.9+3.2
log10(k(10 bar)/[mole,m,s]) -3.9+1.5+3.2+3.8
Chebyshev(coeffs=[[2.66729,0.271309,-0.0710635,-0.0159467],[7.18869,0.583441,-0.0559524,0.00311425],[-0.254913,0.422338,-0.0226983,-0.00255415],[-0.258739,0.246125,0.0111644,-0.00367201],[-0.17359,0.0999146,0.0180845,-0.00478487],[-0.0966914,0.0254747,0.0131177,-0.0014161]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.26
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = -4.47
! PDep reaction: PDepNetwork #608 ! Flux pairs: BR(90), S(814); S(1900), S(814); BR(90)+S(1900)(+M)=S(814)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.667e+00 2.713e-01 -7.106e-02 -1.595e-02 / CHEB/ 7.189e+00 5.834e-01 -5.595e-02 3.114e-03 / CHEB/ -2.549e-01 4.223e-01 -2.270e-02 -2.554e-03 / CHEB/ -2.587e-01 2.461e-01 1.116e-02 -3.672e-03 / CHEB/ -1.736e-01 9.991e-02 1.808e-02 -4.785e-03 / CHEB/ -9.669e-02 2.547e-02 1.312e-02 -1.416e-03 /
6098. O2(4) + S(1620) ⇔ BrO2(145) + S(1900) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+3.4+4.8+5.5
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(86.5478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = 8.82
! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(1620)=BrO2(145)+S(1900) 3.832360e+15 -0.546 20.685
7149. BR(90) + S(1900) ⇔ S(1620) PDepNetwork #608
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+5.5+5.0+4.7
log10(k(10 bar)/[mole,m,s]) +6.8+6.4+6.0+5.7
Chebyshev(coeffs=[[11.7297,1.31633,-0.152671,-0.015232],[-0.852854,0.715577,0.0954846,-0.0137983],[-0.257783,0.013019,0.0592583,0.0183488],[-0.0949207,-0.026333,0.00711154,0.00884645],[-0.0120428,-0.0241129,-0.00795911,0.00162774],[0.0219398,-0.0147352,-0.00943474,-0.00191839]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.11
S298 (cal/mol*K) = -23.79
G298 (kcal/mol) = -2.02
! PDep reaction: PDepNetwork #608 ! Flux pairs: BR(90), S(1620); S(1900), S(1620); BR(90)+S(1900)(+M)=S(1620)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 1.316e+00 -1.527e-01 -1.523e-02 / CHEB/ -8.529e-01 7.156e-01 9.548e-02 -1.380e-02 / CHEB/ -2.578e-01 1.302e-02 5.926e-02 1.835e-02 / CHEB/ -9.492e-02 -2.633e-02 7.112e-03 8.846e-03 / CHEB/ -1.204e-02 -2.411e-02 -7.959e-03 1.628e-03 / CHEB/ 2.194e-02 -1.474e-02 -9.435e-03 -1.918e-03 /
6123. S(1620) ⇔ CF3(45) + S(164) PDepNetwork #553
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.4-10.2-3.4-0.1
log10(k(10 bar)/[mole,m,s]) -30.7-9.2-2.4+0.9
Chebyshev(coeffs=[[-28.8448,1.58593,-0.183669,-0.0333861],[31.0504,0.478897,0.187179,0.0120705],[-0.0910461,-0.030859,0.0158276,0.0254543],[-0.208802,-0.0534068,-0.0259126,-0.00288247],[-0.0367822,-0.00188245,-0.00660382,-0.00655916],[0.0300869,0.0129727,0.00583239,0.000132535]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 93.11
S298 (cal/mol*K) = 46.04
G298 (kcal/mol) = 79.39
! PDep reaction: PDepNetwork #553 ! Flux pairs: S(1620), CF3(45); S(1620), S(164); S(1620)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.884e+01 1.586e+00 -1.837e-01 -3.339e-02 / CHEB/ 3.105e+01 4.789e-01 1.872e-01 1.207e-02 / CHEB/ -9.105e-02 -3.086e-02 1.583e-02 2.545e-02 / CHEB/ -2.088e-01 -5.341e-02 -2.591e-02 -2.882e-03 / CHEB/ -3.678e-02 -1.882e-03 -6.604e-03 -6.559e-03 / CHEB/ 3.009e-02 1.297e-02 5.832e-03 1.325e-04 /
6150. S(127) + S(1620) ⇔ 2-BTP(1) + S(1900) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -69.57
S298 (cal/mol*K) = -10.62
G298 (kcal/mol) = -66.41
! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(1620)=2-BTP(1)+S(1900) 1.916180e+15 -0.546 0.000
6200. BR(90) + CH3(19) ⇔ HBR(92) + CH2(T)(18) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+3.0+4.7+5.5
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(22968,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3193 Br-2 + CH3-4 <=> BrH-2 + CH2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHNNN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_N-1C-u0_N-3BrN->N] family: H_Abstraction""")
H298 (kcal/mol) = 23.20
S298 (cal/mol*K) = 5.93
G298 (kcal/mol) = 21.43
! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH2(T)(18); BR(90), HBR(92); ! Matched reaction 3193 Br-2 + CH3-4 <=> BrH-2 + CH2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_1CHN->C_N-3BrHNS->H_3BrNS-u1_N-3BrNS->S_N-1C-u0_N-3BrN->N] ! family: H_Abstraction BR(90)+CH3(19)=HBR(92)+CH2(T)(18) 1.100000e+14 0.000 22.968
6201. HBR(92) + HCCO(21) ⇔ BR(90) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.4+3.6+3.6
Arrhenius(A=(18919.9,'m^3/(mol*s)'), n=-0.120492, Ea=(9.84855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N""")
H298 (kcal/mol) = -18.92
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -17.60
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_N-1BrCHN->C_N-1BrHN->H_N-1BrN->N HBR(92)+HCCO(21)=BR(90)+CH2CO(28) 1.891990e+10 -0.120 2.354
6205. CF3(45) + CH3CO(34) ⇔ CHF3(42) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 177 C2H3O + CF3 <=> C2H2O + CHF3 in Disproportionation/training This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H] family: Disproportionation""")
H298 (kcal/mol) = -62.87
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -61.36
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CF3(45), CHF3(42); ! Matched reaction 177 C2H3O + CF3 <=> C2H2O + CHF3 in Disproportionation/training ! This reaction matched rate rule [Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H] ! family: Disproportionation CF3(45)+CH3CO(34)=CHF3(42)+CH2CO(28) 1.000000e+13 0.000 0.000
6206. CF3(45) + CH2CHO(35) ⇔ CHF3(42) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -67.49
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF3(45)+CH2CHO(35)=CHF3(42)+CH2CO(28) 9.661000e+09 0.617 0.000
6215. CH3(19) + S(559) ⇔ CBr(425) + CH2CO(28) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.4+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(3.07781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -54.98
! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(559)=CBr(425)+CH2CO(28) 1.916180e+15 -0.546 0.736
6217. HBR(92) + CF3(45) ⇔ BR(90) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.9+5.0+5.1
Arrhenius(A=(2.63e+11,'cm^3/(mol*s)'), n=0, Ea=(2560,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_4BrFNS->F_Ext-1CNO-R_N-5R!H->Br_Ext-1CNO-R] family: H_Abstraction""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -16.37
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); HBR(92), BR(90); ! Matched reaction 3188 CF3-2 + BrH <=> CHF3-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_4BrFNS->F_Ext-1CNO-R_N-5R!H->Br_Ext-1CNO-R] ! family: H_Abstraction HBR(92)+CF3(45)=BR(90)+CHF3(42) 2.630000e+11 0.000 2.560
6225. BR(90) + CH3(19) ⇔ HBR(92) + CH2(S)(25) PDepNetwork #557
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3+0.6+2.6+3.5
log10(k(10 bar)/[mole,m,s]) -6.7+0.4+2.5+3.4
Chebyshev(coeffs=[[0.199279,-0.520217,-0.238392,-0.0450061],[10.1076,0.329542,0.125958,0.00201283],[-0.183428,0.0986501,0.0512501,0.013274],[-0.114563,0.0181399,0.0139292,0.00747906],[-0.0583708,-0.000987075,0.00139273,0.00216313],[-0.0272349,-0.00276785,-0.00103862,0.000140132]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 32.18
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = 30.84
! PDep reaction: PDepNetwork #557 ! Flux pairs: CH3(19), CH2(S)(25); BR(90), HBR(92); BR(90)+CH3(19)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.993e-01 -5.202e-01 -2.384e-01 -4.501e-02 / CHEB/ 1.011e+01 3.295e-01 1.260e-01 2.013e-03 / CHEB/ -1.834e-01 9.865e-02 5.125e-02 1.327e-02 / CHEB/ -1.146e-01 1.814e-02 1.393e-02 7.479e-03 / CHEB/ -5.837e-02 -9.871e-04 1.393e-03 2.163e-03 / CHEB/ -2.723e-02 -2.768e-03 -1.039e-03 1.401e-04 /
6229. BR(90) + CH2CO(28) ⇔ O(9) + S(129) PDepNetwork #560
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.3-18.3-9.6-5.2
log10(k(10 bar)/[mole,m,s]) -44.3-18.3-9.6-5.2
Chebyshev(coeffs=[[-34.7974,-0.000150883,-0.000105018,-5.83042e-05],[38.0932,2.70921e-05,1.8857e-05,1.04694e-05],[0.0798649,-4.17855e-05,-2.90808e-05,-1.61427e-05],[0.00299181,-2.78753e-05,-1.94003e-05,-1.07693e-05],[-0.0103239,-9.26909e-06,-6.45046e-06,-3.58027e-06],[-0.00925421,-6.09248e-07,-4.23301e-07,-2.34326e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 117.41
S298 (cal/mol*K) = 3.39
G298 (kcal/mol) = 116.40
! PDep reaction: PDepNetwork #560 ! Flux pairs: CH2CO(28), S(129); BR(90), O(9); BR(90)+CH2CO(28)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.480e+01 -1.509e-04 -1.050e-04 -5.830e-05 / CHEB/ 3.809e+01 2.709e-05 1.886e-05 1.047e-05 / CHEB/ 7.986e-02 -4.179e-05 -2.908e-05 -1.614e-05 / CHEB/ 2.992e-03 -2.788e-05 -1.940e-05 -1.077e-05 / CHEB/ -1.032e-02 -9.269e-06 -6.450e-06 -3.580e-06 / CHEB/ -9.254e-03 -6.092e-07 -4.233e-07 -2.343e-07 /
26308. HBR(92) + HCCO(21) ⇔ BR(90) + CH2CO(28) PDepNetwork #1813
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.8-4.7-1.1+0.8
log10(k(10 bar)/[mole,m,s]) -15.8-4.7-1.1+0.8
Chebyshev(coeffs=[[-8.28573,-0.000607948,-0.000423045,-0.000234777],[16.1712,9.72456e-05,6.7671e-05,3.75572e-05],[-0.00228972,-0.000186184,-0.000129515,-7.18381e-05],[-0.0018766,-0.000126004,-8.76577e-05,-4.86264e-05],[-0.00144594,-4.87946e-05,-3.39384e-05,-1.88205e-05],[-0.00104405,-1.13828e-05,-7.90892e-06,-4.37835e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -18.92
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -17.60
! PDep reaction: PDepNetwork #1813 ! Flux pairs: HCCO(21), CH2CO(28); HBR(92), BR(90); HBR(92)+HCCO(21)(+M)=BR(90)+CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.286e+00 -6.079e-04 -4.230e-04 -2.348e-04 / CHEB/ 1.617e+01 9.725e-05 6.767e-05 3.756e-05 / CHEB/ -2.290e-03 -1.862e-04 -1.295e-04 -7.184e-05 / CHEB/ -1.877e-03 -1.260e-04 -8.766e-05 -4.863e-05 / CHEB/ -1.446e-03 -4.879e-05 -3.394e-05 -1.882e-05 / CHEB/ -1.044e-03 -1.138e-05 -7.909e-06 -4.378e-06 /
6239. H(8) + S(127) ⇔ H2(10) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -62.69
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -62.16
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); H(8), H2(10); ! Matched reaction 171 C3H2F3 + H <=> C3HF3 + H2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N- ! Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C] ! family: Disproportionation H(8)+S(127)=H2(10)+CF3CCH(84) 2.000000e+13 0.000 0.000
353. S(143) + S(127) ⇔ 2-BTP(1) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+7.9+7.9+7.8
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -75.15
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -73.11
! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(143)+S(127)=2-BTP(1)+2-BTP(1) 3.832360e+15 -0.546 0.000
1566. H(8) + S(143) ⇔ HBR(92) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+7.7+7.4+7.3
Arrhenius(A=(1.79061e+11,'m^3/(mol*s)'), n=-1.20015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -83.88
S298 (cal/mol*K) = 5.80
G298 (kcal/mol) = -85.60
! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s ! Multiplied by reaction path degeneracy 2.0 H(8)+S(143)=HBR(92)+2-BTP(1) 1.790610e+17 -1.200 0.000
6324. S(143) ⇔ BR(90) + 2-BTP(1) PDepNetwork #571
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.3+9.7+9.6+9.5
log10(k(10 bar)/[mole,m,s]) +10.2+10.7+10.6+10.5
Chebyshev(coeffs=[[9.07711,1.78924,-0.0846279,-0.0183702],[0.745184,0.242532,0.0822084,0.00772226],[-0.266015,-0.0390612,-0.00134404,0.0073255],[-0.116331,0.000861863,-0.00214069,-3.14853e-05],[-0.0080786,-0.00735088,-0.00280113,-0.000886421],[0.028689,-0.00604458,-0.00190378,-0.000939268]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 3.53
S298 (cal/mol*K) = 27.56
G298 (kcal/mol) = -4.68
! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), BR(90); S(143), 2-BTP(1); S(143)(+M)=BR(90)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.077e+00 1.789e+00 -8.463e-02 -1.837e-02 / CHEB/ 7.452e-01 2.425e-01 8.221e-02 7.722e-03 / CHEB/ -2.660e-01 -3.906e-02 -1.344e-03 7.325e-03 / CHEB/ -1.163e-01 8.619e-04 -2.141e-03 -3.149e-05 / CHEB/ -8.079e-03 -7.351e-03 -2.801e-03 -8.864e-04 / CHEB/ 2.869e-02 -6.045e-03 -1.904e-03 -9.393e-04 /
6334. S(143) ⇔ S(144) PDepNetwork #571
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.7+0.2+2.2+3.0
log10(k(10 bar)/[mole,m,s]) -4.7+2.2+4.2+5.0
Chebyshev(coeffs=[[-5.72748,3.95894,-0.0280916,-0.0151553],[9.48442,-0.00656529,-0.00438952,-0.00227484],[-0.013746,0.00285302,0.00191003,0.0009921],[-0.252983,0.0141475,0.00947969,0.00493096],[-0.0978773,0.00756405,0.00502455,0.00257283],[0.023725,-0.00056121,-0.000391695,-0.000218315]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -6.88
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -7.62
! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), S(144); S(143)(+M)=S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.727e+00 3.959e+00 -2.809e-02 -1.516e-02 / CHEB/ 9.484e+00 -6.565e-03 -4.390e-03 -2.275e-03 / CHEB/ -1.375e-02 2.853e-03 1.910e-03 9.921e-04 / CHEB/ -2.530e-01 1.415e-02 9.480e-03 4.931e-03 / CHEB/ -9.788e-02 7.564e-03 5.025e-03 2.573e-03 / CHEB/ 2.373e-02 -5.612e-04 -3.917e-04 -2.183e-04 /
3276. S(164) + S(143) ⇔ 2-BTP(1) + S(144) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+7.9+7.8+7.8
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.938722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -63.02
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -60.13
! Template reaction: Disproportionation-Y ! Flux pairs: S(143), S(144); S(164), 2-BTP(1); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 S(164)+S(143)=2-BTP(1)+S(144) 3.832360e+15 -0.546 0.224
4159. CH3(19) + S(143) ⇔ CBr(425) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+7.9+7.9+7.8
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.67
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -66.11
! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(143)=CBr(425)+2-BTP(1) 3.832360e+15 -0.546 0.000
6325. S(143) ⇔ BR(90) + S(164) PDepNetwork #571
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.1-2.1+3.0+5.6
log10(k(10 bar)/[mole,m,s]) -16.2-1.1+4.0+6.6
Chebyshev(coeffs=[[-14.8497,1.99283,-0.00496742,-0.00273705],[21.7276,-0.00586346,-0.00405326,-0.00222489],[0.311432,0.000138062,9.75538e-05,5.54926e-05],[-0.0436106,0.00230314,0.00159126,0.000872687],[0.00152313,0.00107969,0.000743432,0.000405388],[0.0264432,-0.000159308,-0.000111009,-6.17451e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 59.67
S298 (cal/mol*K) = 39.76
G298 (kcal/mol) = 47.82
! PDep reaction: PDepNetwork #571 ! Flux pairs: S(143), BR(90); S(143), S(164); S(143)(+M)=BR(90)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.485e+01 1.993e+00 -4.967e-03 -2.737e-03 / CHEB/ 2.173e+01 -5.863e-03 -4.053e-03 -2.225e-03 / CHEB/ 3.114e-01 1.381e-04 9.755e-05 5.549e-05 / CHEB/ -4.361e-02 2.303e-03 1.591e-03 8.727e-04 / CHEB/ 1.523e-03 1.080e-03 7.434e-04 4.054e-04 / CHEB/ 2.644e-02 -1.593e-04 -1.110e-04 -6.175e-05 /
5937. O2(4) + S(427) ⇔ S(1853) PDepNetwork #552
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+4.4+3.4+2.7
log10(k(10 bar)/[mole,m,s]) +6.4+5.3+4.3+3.7
Chebyshev(coeffs=[[11.0416,1.02099,-0.0903503,0.00234903],[-1.85234,1.03522,0.038414,-0.0165],[-0.749977,0.0885982,0.0693156,0.00900727],[-0.15428,-0.103796,0.00128181,0.00874679],[-0.0298508,-0.0389249,-0.0126488,-0.00122716],[-0.0148724,-0.005302,-0.00442868,-0.00177893]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -27.58
S298 (cal/mol*K) = -45.65
G298 (kcal/mol) = -13.98
! PDep reaction: PDepNetwork #552 ! Flux pairs: O2(4), S(1853); S(427), S(1853); O2(4)+S(427)(+M)=S(1853)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.104e+01 1.021e+00 -9.035e-02 2.349e-03 / CHEB/ -1.852e+00 1.035e+00 3.841e-02 -1.650e-02 / CHEB/ -7.500e-01 8.860e-02 6.932e-02 9.007e-03 / CHEB/ -1.543e-01 -1.038e-01 1.282e-03 8.747e-03 / CHEB/ -2.985e-02 -3.892e-02 -1.265e-02 -1.227e-03 / CHEB/ -1.487e-02 -5.302e-03 -4.429e-03 -1.779e-03 /
6528. O2(157) + CH2O(20) ⇔ O2(4) + CH2O(20) PDepNetwork #576
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.3-8.4-3.8-1.6
log10(k(10 bar)/[mole,m,s]) -22.3-8.4-3.8-1.6
Chebyshev(coeffs=[[-14.4915,-0.000198014,-0.000137818,-7.65111e-05],[20.3771,-1.33165e-05,-9.26895e-06,-5.14633e-06],[-0.0440161,-3.7477e-06,-2.6083e-06,-1.44793e-06],[-0.0341671,2.4551e-06,1.70908e-06,9.49117e-07],[-0.0155929,1.26189e-06,8.78357e-07,4.87699e-07],[-0.00408367,3.39447e-07,2.36245e-07,1.31144e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #576 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.449e+01 -1.980e-04 -1.378e-04 -7.651e-05 / CHEB/ 2.038e+01 -1.332e-05 -9.269e-06 -5.146e-06 / CHEB/ -4.402e-02 -3.748e-06 -2.608e-06 -1.448e-06 / CHEB/ -3.417e-02 2.455e-06 1.709e-06 9.491e-07 / CHEB/ -1.559e-02 1.262e-06 8.784e-07 4.877e-07 / CHEB/ -4.084e-03 3.394e-07 2.362e-07 1.311e-07 / DUPLICATE
6544. O2(157) + CH2O(20) ⇔ O2(4) + CH2O(20) PDepNetwork #575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.3-1.9+0.4+1.6
log10(k(10 bar)/[mole,m,s]) -8.3-1.9+0.4+1.6
Chebyshev(coeffs=[[-1.22317,-0.0244277,-0.01677,-0.00909884],[9.20653,0.0164009,0.0111659,0.00597192],[0.283812,0.000869019,0.000639533,0.000386485],[0.060989,0.0006175,0.000426964,0.000234496],[0.00316563,0.000325553,0.000226064,0.000125023],[-0.00934232,0.000152572,0.000106171,5.89238e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CH2O(20); O2(157), O2(4); O2(157)+CH2O(20)(+M)=O2(4)+CH2O(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.223e+00 -2.443e-02 -1.677e-02 -9.099e-03 / CHEB/ 9.207e+00 1.640e-02 1.117e-02 5.972e-03 / CHEB/ 2.838e-01 8.690e-04 6.395e-04 3.865e-04 / CHEB/ 6.099e-02 6.175e-04 4.270e-04 2.345e-04 / CHEB/ 3.166e-03 3.256e-04 2.261e-04 1.250e-04 / CHEB/ -9.342e-03 1.526e-04 1.062e-04 5.892e-05 / DUPLICATE
6575. O2(157) + S(1900) ⇔ O2(4) + S(1900) PDepNetwork #577
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+3.3+4.6+5.2
log10(k(10 bar)/[mole,m,s]) +0.1+3.3+4.6+5.2
Chebyshev(coeffs=[[6.72373,-0.0244697,-0.0167904,-0.00910213],[4.6347,0.0179174,0.0121982,0.00652405],[0.234846,0.0011036,0.000807227,0.000483583],[0.0517555,0.000603368,0.000418449,0.000230978],[0.0060917,0.000269698,0.000187904,0.000104491],[-0.00402272,0.000114171,7.96993e-05,4.44615e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #577 ! Flux pairs: S(1900), S(1900); O2(157), O2(4); O2(157)+S(1900)(+M)=O2(4)+S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.724e+00 -2.447e-02 -1.679e-02 -9.102e-03 / CHEB/ 4.635e+00 1.792e-02 1.220e-02 6.524e-03 / CHEB/ 2.348e-01 1.104e-03 8.072e-04 4.836e-04 / CHEB/ 5.176e-02 6.034e-04 4.184e-04 2.310e-04 / CHEB/ 6.092e-03 2.697e-04 1.879e-04 1.045e-04 / CHEB/ -4.023e-03 1.142e-04 7.970e-05 4.446e-05 /
6666. HBR(92) + OH(2) ⇔ BR(90) + H2O(5) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(-310,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] family: H_Abstraction""")
H298 (kcal/mol) = -31.36
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -30.01
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); HBR(92), BR(90); ! Matched reaction 3190 HO + BrH <=> H2O + Br in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_1R->O_N-3BrClHINOS->O_N-3BrClHINS->Cl_1O-u0_3BrHINS-u1_N-3BrHINS->I_N-3BrHNS->N_N-3BrHS->H_3BrS->Br] ! family: H_Abstraction HBR(92)+OH(2)=BR(90)+H2O(5) 4.000000e+12 0.000 -0.310
6698. H(8) + HBR(92) ⇔ BR(90) + H2(10) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.3+7.6+7.9
Arrhenius(A=(3.87177e+08,'cm^3/(mol*s)'), n=1.65053, Ea=(5.46579,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHNNN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] family: H_Abstraction""")
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -16.25
! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); HBR(92), BR(90); ! Fitted to 50 data points; dA = *|/ 1.01423, dn = +|- 0.00185649, dEa = +|- 0.010103 kJ/molMatched reaction 3325 H + BrH <=> H2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_N-1BrCClHN->Br_N-1CCCClClClHHHN ! NN-u2_N-1CClHN->Cl_N-3BrClHINOS->Cl_N-3BrHINOS->I_N-3BrHNOS->O_N-1CHN->C_N-3BrHNS->H_1HN-u0_3BrNS-u1_N-3BrNS->S_N-3BrN->N] ! family: H_Abstraction H(8)+HBR(92)=BR(90)+H2(10) 3.871770e+08 1.651 1.306
6701. BR(90) + C2H3(29) ⇔ HBR(92) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.3
Arrhenius(A=(376.882,'m^3/(mol*s)'), n=1.42021, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0478878818998446, var=0.42326652168253054, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.65
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -51.00
! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H3(29), C2H2(23); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H ! Multiplied by reaction path degeneracy 2.0 BR(90)+C2H3(29)=HBR(92)+C2H2(23) 3.768820e+08 1.420 0.000
6702. H(8) + S(495) ⇔ HBR(92) + C2H2(23) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.1+7.0
Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -81.75
! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(495)=HBR(92)+C2H2(23) 8.953050e+16 -1.200 0.000
6706. C2H(22) + S(127) ⇔ C2H2(23) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -91.81
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -89.26
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(127)=C2H2(23)+CF3CCH(84) 6.666660e+11 0.000 0.000
6767. H(8) + S(1620) ⇔ HBR(92) + S(1900) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.4+7.2+7.0
Arrhenius(A=(5.67638e+14,'m^3/(mol*s)'), n=-2.29036, Ea=(8.29801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5353761637582248, var=0.9750981963182922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R""")
H298 (kcal/mol) = -78.30
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -78.90
! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(1620)=HBR(92)+S(1900) 5.676380e+20 -2.290 1.983
6841. HBR(92) + HO2(13) ⇔ BR(90) + H2O2(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.8+5.5
Arrhenius(A=(420,'cm^3/(mol*s)'), n=2.93, Ea=(7677,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3191 HO2-2 + BrH <=> H2O2-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrClHINOS->O_Ext-3O-R_4R!H-u0_4R!H->O] family: H_Abstraction""")
H298 (kcal/mol) = -0.11
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 1.19
! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); HO2(13), H2O2(14); ! Matched reaction 3191 HO2-2 + BrH <=> H2O2-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_3BrClHINOS-u1_3BrC ! lHINOS->O_Ext-3O-R_4R!H-u0_4R!H->O] ! family: H_Abstraction HBR(92)+HO2(13)=BR(90)+H2O2(14) 4.200000e+02 2.930 7.677
6862. S(164) + S(127) ⇔ CF3CCH(84) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(30.9112,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -56.71
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -55.40
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(127)=CF3CCH(84)+S(140) 3.091120e+07 1.757 0.000
6913. HCO(17) + S(127) ⇔ CH2O(20) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -44.73
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(127)=CH2O(20)+CF3CCH(84) 6.666660e+11 0.000 0.582
7040. CHF3(42) + CH2(T)(18) ⇔ CF3(45) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.1+5.4+6.2
Arrhenius(A=(1.38377e-10,'m^3/(mol*s)'), n=5.06144, Ea=(23.2817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F_Ext-1CHNO-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F_Ext-1CHNO-R_N-6R!H->C""")
H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = -5.06
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F_Ext-1CHNO-R_N-6R!H->C CHF3(42)+CH2(T)(18)=CF3(45)+CH3(19) 1.383770e-04 5.061 5.564
7049. BR(90) + CH2OH(33) ⇔ HBR(92) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.1+7.1
Arrhenius(A=(5.06938e+07,'m^3/(mol*s)'), n=-0.091178, Ea=(9.86411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.09261469988876483, var=0.07745015669486155, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1""")
H298 (kcal/mol) = -57.33
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -57.21
! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); CH2OH(33), CH2O(20); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1 BR(90)+CH2OH(33)=HBR(92)+CH2O(20) 5.069380e+13 -0.091 2.358
7050. BR(90) + CH3O(27) ⇔ HBR(92) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] family: Disproportionation""")
H298 (kcal/mol) = -66.41
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -66.99
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); BR(90), HBR(92); ! Matched reaction 230 CH3O-3 + Br <=> BrH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O] ! family: Disproportionation BR(90)+CH3O(27)=HBR(92)+CH2O(20) 3.000000e+13 0.000 0.000
7055. CF3(45) + CH2OH(33) ⇔ CHF3(42) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(55.6243,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O""")
H298 (kcal/mol) = -75.74
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -73.57
! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O CF3(45)+CH2OH(33)=CHF3(42)+CH2O(20) 5.562430e+07 1.589 0.000
7056. CF3(45) + CH3O(27) ⇔ CHF3(42) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.3+7.5
Arrhenius(A=(166.873,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -84.83
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -83.36
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+CH3O(27)=CHF3(42)+CH2O(20) 1.668729e+08 1.589 0.000
7066. CHF3(42) + HCCO(21) ⇔ CF3(45) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.6+4.0+4.9
Arrhenius(A=(1.3455e-12,'m^3/(mol*s)'), n=5.29789, Ea=(26.4497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_Ext-1BrCHN-R_N-6R!H->Br_N-6CFO->C_Ext-4C-R_N-8R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_Ext-1BrCHN-R_N-6R!H->Br_N-6CFO->C_Ext-4C-R_N-8R!H->F""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -1.23
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_Ext-1BrCHN- ! R_N-6R!H->Br_N-6CFO->C_Ext-4C-R_N-8R!H->F CHF3(42)+HCCO(21)=CF3(45)+CH2CO(28) 1.345500e-06 5.298 6.322
7105. CH3(19) + S(1620) ⇔ CBr(425) + S(1900) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.34188,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = -59.40
! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(1620)=CBr(425)+S(1900) 1.916180e+15 -0.546 0.321
7138. CF3(45) + CH2CO(28) ⇔ O(9) + S(127) PDepNetwork #606
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.9-17.1-8.7-4.6
log10(k(10 bar)/[mole,m,s]) -41.9-17.1-8.7-4.6
Chebyshev(coeffs=[[-31.9268,-0.00130862,-0.00090793,-0.000501422],[35.286,-0.00230967,-0.00160242,-0.000884922],[0.646654,-0.00154478,-0.00107165,-0.000591724],[-0.0484987,-0.000684964,-0.000475116,-0.000262285],[-0.112391,-5.85996e-05,-4.06831e-05,-2.2492e-05],[-0.0668664,0.000214773,0.000148794,8.19759e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -7.03
G298 (kcal/mol) = 95.64
! PDep reaction: PDepNetwork #606 ! Flux pairs: CH2CO(28), S(127); CF3(45), O(9); CF3(45)+CH2CO(28)(+M)=O(9)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 -1.309e-03 -9.079e-04 -5.014e-04 / CHEB/ 3.529e+01 -2.310e-03 -1.602e-03 -8.849e-04 / CHEB/ 6.467e-01 -1.545e-03 -1.072e-03 -5.917e-04 / CHEB/ -4.850e-02 -6.850e-04 -4.751e-04 -2.623e-04 / CHEB/ -1.124e-01 -5.860e-05 -4.068e-05 -2.249e-05 / CHEB/ -6.687e-02 2.148e-04 1.488e-04 8.198e-05 /
7152. BR(90) + S(1900) ⇔ CF3(45) + S(164) PDepNetwork #608
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.6-11.3-4.8-1.5
log10(k(10 bar)/[mole,m,s]) -30.8-11.3-4.8-1.5
Chebyshev(coeffs=[[-22.0845,-0.408272,-0.181492,-0.0332194],[28.415,0.477294,0.187822,0.0131706],[0.130408,-0.0343174,0.014027,0.0251186],[-0.00584066,-0.05382,-0.026684,-0.00358212],[0.00720061,-0.00128518,-0.00638263,-0.00666081],[0.00775617,0.0129958,0.00597827,0.00028669]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 84.00
S298 (cal/mol*K) = 22.24
G298 (kcal/mol) = 77.37
! PDep reaction: PDepNetwork #608 ! Flux pairs: S(1900), S(164); BR(90), CF3(45); BR(90)+S(1900)(+M)=CF3(45)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.208e+01 -4.083e-01 -1.815e-01 -3.322e-02 / CHEB/ 2.841e+01 4.773e-01 1.878e-01 1.317e-02 / CHEB/ 1.304e-01 -3.432e-02 1.403e-02 2.512e-02 / CHEB/ -5.841e-03 -5.382e-02 -2.668e-02 -3.582e-03 / CHEB/ 7.201e-03 -1.285e-03 -6.383e-03 -6.661e-03 / CHEB/ 7.756e-03 1.300e-02 5.978e-03 2.867e-04 /
7184. H2O2(14) + CF3(45) ⇔ HO2(13) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.7+5.7+6.3
Arrhenius(A=(0.00130527,'cm^3/(mol*s)'), n=4.66338, Ea=(7.74574,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.61422, dn = +|- 0.0629114, dEa = +|- 0.342361 kJ/molMatched reaction 3465 CF3-2 + H2O2 <=> CHF3-2 + HO2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_7R!H-u0_N-7R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -18.30
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = -17.55
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.61422, dn = +|- 0.0629114, dEa = +|- 0.342361 kJ/molMatched reaction 3465 CF3-2 + H2O2 <=> CHF3-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-1CNO-R_6R!H->F_Ext-3O-R_7R!H-u0_N-7R!H->C] ! family: H_Abstraction H2O2(14)+CF3(45)=HO2(13)+CHF3(42) 1.305270e-03 4.663 1.851
7229. C2H5(32) + S(127) ⇔ C2H6(31) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -59.24
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = -56.59
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(127)=C2H6(31)+CF3CCH(84) 6.666660e+11 0.000 0.000
7230. OH(2) + CHF3(42) ⇔ H2O(5) + CF3(45) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.1+6.9+7.5
Arrhenius(A=(18.3014,'cm^3/(mol*s)'), n=3.7645, Ea=(8.38799,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] family: H_Abstraction""")
H298 (kcal/mol) = -12.94
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -13.64
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.36214, dn = +|- 0.0406036, dEa = +|- 0.220963 kJ/molMatched reaction 3749 HO + CHF3 <=> H2O + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_1O-u0_5R!H->F_6R!H->F] ! family: H_Abstraction OH(2)+CHF3(42)=H2O(5)+CF3(45) 1.830140e+01 3.764 2.005
7345. O2(157) + C2H2(23) ⇔ O2(4) + C2H2(23) PDepNetwork #609
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.3+4.1+4.8+5.0
log10(k(10 bar)/[mole,m,s]) +1.3+4.1+4.8+4.9
Chebyshev(coeffs=[[7.49434,-0.0149663,-0.0103171,-0.00563687],[3.97373,0.0118118,0.00810408,0.00439239],[-0.266662,0.000227245,0.00018033,0.000120278],[-0.12934,0.000279982,0.000194103,0.000107073],[-0.0687373,0.000165313,0.000114819,6.35248e-05],[-0.0348221,7.16504e-05,4.97015e-05,2.74397e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), C2H2(23); O2(157), O2(4); O2(157)+C2H2(23)(+M)=O2(4)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.494e+00 -1.497e-02 -1.032e-02 -5.637e-03 / CHEB/ 3.974e+00 1.181e-02 8.104e-03 4.392e-03 / CHEB/ -2.667e-01 2.272e-04 1.803e-04 1.203e-04 / CHEB/ -1.293e-01 2.800e-04 1.941e-04 1.071e-04 / CHEB/ -6.874e-02 1.653e-04 1.148e-04 6.352e-05 / CHEB/ -3.482e-02 7.165e-05 4.970e-05 2.744e-05 /
7346. O2(157) + C2H2(23) ⇔ OH(2) + HCCO(21) PDepNetwork #609
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.5-5.5-1.7+0.1
log10(k(10 bar)/[mole,m,s]) -16.5-5.5-1.7+0.1
Chebyshev(coeffs=[[-8.99439,-0.00161272,-0.00112149,-0.000621731],[16.1761,0.00124751,0.000867178,0.000480425],[0.059524,0.000175595,0.000122285,6.79526e-05],[0.00647254,1.15857e-05,8.10887e-06,4.54306e-06],[0.00131634,-1.38311e-05,-9.60829e-06,-5.31753e-06],[0.000858209,-7.787e-06,-5.4175e-06,-3.00551e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -27.33
! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), HCCO(21); O2(157), OH(2); O2(157)+C2H2(23)(+M)=OH(2)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.994e+00 -1.613e-03 -1.121e-03 -6.217e-04 / CHEB/ 1.618e+01 1.248e-03 8.672e-04 4.804e-04 / CHEB/ 5.952e-02 1.756e-04 1.223e-04 6.795e-05 / CHEB/ 6.473e-03 1.159e-05 8.109e-06 4.543e-06 / CHEB/ 1.316e-03 -1.383e-05 -9.608e-06 -5.318e-06 / CHEB/ 8.582e-04 -7.787e-06 -5.417e-06 -3.006e-06 /
7444. H(8) + S(724) ⇔ HBR(92) + S(774) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.3+7.1+7.0
Arrhenius(A=(8.95305e+10,'m^3/(mol*s)'), n=-1.20015, Ea=(0.998362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06441072249882406, var=0.5712339948626487, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s""")
H298 (kcal/mol) = -81.39
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = -81.02
! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s H(8)+S(724)=HBR(92)+S(774) 8.953050e+16 -1.200 0.239
7522. O(9) + S(127) ⇔ OH(2) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.4+7.4
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(2390,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] family: Disproportionation""")
H298 (kcal/mol) = -61.29
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -61.25
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); O(9), OH(2); ! Matched reaction 172 C3H2F3 + O <=> C3HF3 + HO-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R] ! family: Disproportionation O(9)+S(127)=OH(2)+CF3CCH(84) 5.000000e+13 0.000 2.390
593. HO2(13) + CH2CHO(35) ⇔ H2O2(14) + C2H2O(215) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+3.0+4.3+5.1
Arrhenius(A=(0.0586672,'m^3/(mol*s)'), n=2.36647, Ea=(55.6012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0045634686586584336, var=1.9487512277314656, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = 2.20
G298 (kcal/mol) = -0.13
! Template reaction: H_Abstraction ! Flux pairs: CH2CHO(35), C2H2O(215); HO2(13), H2O2(14); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_5R!H->O_Ext-3O-R ! Multiplied by reaction path degeneracy 2.0 HO2(13)+CH2CHO(35)=H2O2(14)+C2H2O(215) 5.866720e+04 2.366 13.289
682. HCO(17) + C2H2O(215) ⇔ CO(15) + CH2CHO(35) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.0+6.1
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(8.06634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -72.36
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -70.19
! Template reaction: CO_Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+C2H2O(215)=CO(15)+CH2CHO(35) 2.000000e+12 -0.000 1.928
961. CH2OH(33) + C2H2O(215) ⇔ CH2O(20) + CH2CHO(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-4.12254e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R""")
H298 (kcal/mol) = -57.97
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -55.89
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+C2H2O(215)=CH2O(20)+CH2CHO(35) 1.810000e+13 -0.000 0.000
963. CH3O(27) + C2H2O(215) ⇔ CH2O(20) + CH2CHO(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.3
Arrhenius(A=(439.041,'m^3/(mol*s)'), n=1.39949, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.19289013079411457, var=0.479240275164173, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -65.68
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C2H2O(215)=CH2O(20)+CH2CHO(35) 4.390410e+08 1.399 0.000
1008. OH(2) + C2H2O(215) ⇔ H2O(5) + HCCO(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.7+6.8
Arrhenius(A=(7.10293e+08,'m^3/(mol*s)'), n=-0.416318, Ea=(24.0509,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0888868182399889, var=0.22593082937040312, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O""")
H298 (kcal/mol) = -63.04
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -62.22
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O OH(2)+C2H2O(215)=H2O(5)+HCCO(21) 7.102930e+14 -0.416 5.748
1214. C2H2O(215) + C2H5(32) ⇔ CH2CHO(35) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.7+6.7
Arrhenius(A=(2.57189e+07,'m^3/(mol*s)'), n=-0.225015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312295035868316, var=0.1304867938215465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -52.01
S298 (cal/mol*K) = -6.55
G298 (kcal/mol) = -50.05
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H2O(215)+C2H5(32)=CH2CHO(35)+C2H4(30) 2.571894e+13 -0.225 0.000
1276. C2H2O(215) + S(140) ⇔ CH2CHO(35) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+5.9+5.9
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.73846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -45.96
S298 (cal/mol*K) = -14.27
G298 (kcal/mol) = -41.71
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C2H2O(215), CH2CHO(35); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 C2H2O(215)+S(140)=CH2CHO(35)+2-BTP(1) 9.999990e+11 0.000 0.655
1301. HO2(13) + C2H2O(215) ⇔ O2(4) + CH2CHO(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.1+5.5+5.7
Arrhenius(A=(3.9133,'m^3/(mol*s)'), n=1.59332, Ea=(5.67186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5145460641795183, var=0.2976889573354632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N-Sp-5ClO-4C_Ext-1O-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N-Sp-5ClO-4C_Ext-1O-R""")
H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -36.91
! Template reaction: H_Abstraction ! Flux pairs: C2H2O(215), CH2CHO(35); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_N-5R!H->C_N-5BrClFINOPSSi->N_N-5ClFO->F_N- ! Sp-5ClO-4C_Ext-1O-R HO2(13)+C2H2O(215)=O2(4)+CH2CHO(35) 3.913300e+06 1.593 1.356
7571. C2H2O(215) ⇔ CH2CO(28) PDepNetwork #627
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+9.1+9.3+9.1
log10(k(10 bar)/[mole,m,s]) +9.1+10.1+10.2+10.1
Chebyshev(coeffs=[[8.09897,1.88381,-0.0728906,-0.0334474],[1.20011,0.116747,0.0673714,0.0256828],[-0.150437,-0.00626261,-0.00231007,0.00048532],[-0.113649,0.00763753,0.0036126,0.00062983],[-0.112739,0.0117698,0.00646407,0.00209347],[-0.0771214,0.00278012,0.00196422,0.00106507]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -49.81
! PDep reaction: PDepNetwork #627 ! Flux pairs: C2H2O(215), CH2CO(28); C2H2O(215)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.099e+00 1.884e+00 -7.289e-02 -3.345e-02 / CHEB/ 1.200e+00 1.167e-01 6.737e-02 2.568e-02 / CHEB/ -1.504e-01 -6.263e-03 -2.310e-03 4.853e-04 / CHEB/ -1.136e-01 7.638e-03 3.613e-03 6.298e-04 / CHEB/ -1.127e-01 1.177e-02 6.464e-03 2.093e-03 / CHEB/ -7.712e-02 2.780e-03 1.964e-03 1.065e-03 /
1409. CH2CHO(35) ⇔ H(8) + C2H2O(215) PDepNetwork #23
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.7-8.0-1.9+1.2
log10(k(10 bar)/[mole,m,s]) -25.7-7.0-0.9+2.2
Chebyshev(coeffs=[[-24.3808,1.98354,-0.0113223,-0.00616208],[27.5708,0.0171722,0.0117667,0.00636358],[-0.176153,-0.000735532,-0.000462417,-0.000211669],[-0.0481367,-0.000848984,-0.000587898,-0.0003236],[0.00812323,-0.000337549,-0.000235868,-0.000131794],[0.0199492,-3.9831e-05,-2.90217e-05,-1.72983e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 88.05
S298 (cal/mol*K) = 28.32
G298 (kcal/mol) = 79.61
! PDep reaction: PDepNetwork #23 ! Flux pairs: CH2CHO(35), H(8); CH2CHO(35), C2H2O(215); CH2CHO(35)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.438e+01 1.984e+00 -1.132e-02 -6.162e-03 / CHEB/ 2.757e+01 1.717e-02 1.177e-02 6.364e-03 / CHEB/ -1.762e-01 -7.355e-04 -4.624e-04 -2.117e-04 / CHEB/ -4.814e-02 -8.490e-04 -5.879e-04 -3.236e-04 / CHEB/ 8.123e-03 -3.375e-04 -2.359e-04 -1.318e-04 / CHEB/ 1.995e-02 -3.983e-05 -2.902e-05 -1.730e-05 /
1432. CH3CO(34) ⇔ H(8) + C2H2O(215) PDepNetwork #22
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.0-11.7-4.8-1.2
log10(k(10 bar)/[mole,m,s]) -31.0-10.7-3.8-0.2
Chebyshev(coeffs=[[-29.2045,1.98333,-0.0114663,-0.0062445],[29.921,0.0176247,0.0120837,0.0065415],[0.156865,-0.000907213,-0.000581141,-0.000276878],[0.108286,-0.000932935,-0.000646545,-0.000356356],[0.0613748,-0.000348487,-0.000243698,-0.00013634],[0.0218668,-2.82917e-05,-2.10315e-05,-1.29004e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 93.56
S298 (cal/mol*K) = 26.26
G298 (kcal/mol) = 85.73
! PDep reaction: PDepNetwork #22 ! Flux pairs: CH3CO(34), H(8); CH3CO(34), C2H2O(215); CH3CO(34)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.920e+01 1.983e+00 -1.147e-02 -6.244e-03 / CHEB/ 2.992e+01 1.762e-02 1.208e-02 6.542e-03 / CHEB/ 1.569e-01 -9.072e-04 -5.811e-04 -2.769e-04 / CHEB/ 1.083e-01 -9.329e-04 -6.465e-04 -3.564e-04 / CHEB/ 6.137e-02 -3.485e-04 -2.437e-04 -1.363e-04 / CHEB/ 2.187e-02 -2.829e-05 -2.103e-05 -1.290e-05 /
1463. H(8) + CH2CO(28) ⇔ H(8) + C2H2O(215) PDepNetwork #32
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.6-3.4+0.3+2.3
log10(k(10 bar)/[mole,m,s]) -14.6-3.4+0.3+2.3
Chebyshev(coeffs=[[-7.09254,-0.0160142,-0.0110143,-0.0059947],[16.4189,0.0172393,0.0118165,0.00639411],[0.0552565,-0.000872082,-0.000556408,-0.000262889],[0.0261365,-0.000904067,-0.000626548,-0.00034534],[0.0113491,-0.000325591,-0.000227862,-0.000127639],[0.00397116,-1.45659e-05,-1.15006e-05,-7.62957e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 50.60
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = 49.81
! PDep reaction: PDepNetwork #32 ! Flux pairs: CH2CO(28), C2H2O(215); H(8), H(8); H(8)+CH2CO(28)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.093e+00 -1.601e-02 -1.101e-02 -5.995e-03 / CHEB/ 1.642e+01 1.724e-02 1.182e-02 6.394e-03 / CHEB/ 5.526e-02 -8.721e-04 -5.564e-04 -2.629e-04 / CHEB/ 2.614e-02 -9.041e-04 -6.265e-04 -3.453e-04 / CHEB/ 1.135e-02 -3.256e-04 -2.279e-04 -1.276e-04 / CHEB/ 3.971e-03 -1.457e-05 -1.150e-05 -7.630e-06 /
1482. CO(15) + CH3(19) ⇔ H(8) + C2H2O(215) PDepNetwork #87
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.6-12.2-5.9-2.6
log10(k(10 bar)/[mole,m,s]) -30.6-12.2-5.9-2.6
Chebyshev(coeffs=[[-21.9805,-0.0165182,-0.011365,-0.00618937],[26.9719,0.0176516,0.0121034,0.00655331],[0.230657,-0.000949037,-0.00060991,-0.000292538],[0.0904178,-0.000949349,-0.000658069,-0.000362844],[0.0328523,-0.000343411,-0.000240267,-0.000134528],[0.0113428,-1.91611e-05,-1.46949e-05,-9.39933e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = 83.35
! PDep reaction: PDepNetwork #87 ! Flux pairs: CO(15), C2H2O(215); CH3(19), H(8); CO(15)+CH3(19)(+M)=H(8)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.198e+01 -1.652e-02 -1.137e-02 -6.189e-03 / CHEB/ 2.697e+01 1.765e-02 1.210e-02 6.553e-03 / CHEB/ 2.307e-01 -9.490e-04 -6.099e-04 -2.925e-04 / CHEB/ 9.042e-02 -9.493e-04 -6.581e-04 -3.628e-04 / CHEB/ 3.285e-02 -3.434e-04 -2.403e-04 -1.345e-04 / CHEB/ 1.134e-02 -1.916e-05 -1.469e-05 -9.399e-06 /
4465. CH2O(20) + C2H2(23) ⇔ CH2(T)(18) + C2H2O(215) PDepNetwork #249
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.6-13.3-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -36.6-13.3-5.5-1.6
Chebyshev(coeffs=[[-27.4394,-0.0100058,-0.00692774,-0.00381286],[34.0767,0.00348908,0.00240887,0.00131948],[0.0644873,0.00235015,0.00162243,0.000888587],[0.0185499,0.000260966,0.000182783,0.000102521],[-0.00641149,1.31122e-05,1.03699e-05,6.89166e-06],[-0.00732765,4.2099e-05,2.92681e-05,1.62189e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 104.10
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = 101.39
! PDep reaction: PDepNetwork #249 ! Flux pairs: C2H2(23), C2H2O(215); CH2O(20), CH2(T)(18); CH2O(20)+C2H2(23)(+M)=CH2(T)(18)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+01 -1.001e-02 -6.928e-03 -3.813e-03 / CHEB/ 3.408e+01 3.489e-03 2.409e-03 1.319e-03 / CHEB/ 6.449e-02 2.350e-03 1.622e-03 8.886e-04 / CHEB/ 1.855e-02 2.610e-04 1.828e-04 1.025e-04 / CHEB/ -6.411e-03 1.311e-05 1.037e-05 6.892e-06 / CHEB/ -7.328e-03 4.210e-05 2.927e-05 1.622e-05 /
6513. CO2(16) + C2H2(23) ⇔ CO(15) + C2H2O(215) PDepNetwork #149
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.2-13.6-7.8-4.9
log10(k(10 bar)/[mole,m,s]) -31.2-13.6-7.8-4.9
Chebyshev(coeffs=[[-22.8606,-0.0204094,-0.0140476,-0.00765518],[25.7401,0.012967,0.00885954,0.00476763],[-0.0245306,0.00046768,0.000348142,0.000213826],[-0.0155292,0.000297931,0.000206091,0.000113271],[-0.016781,0.000152237,0.00010567,5.84001e-05],[-0.0113822,8.05951e-05,5.59475e-05,3.09255e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 10.85
G298 (kcal/mol) = 48.96
! PDep reaction: PDepNetwork #149 ! Flux pairs: C2H2(23), C2H2O(215); CO2(16), CO(15); CO2(16)+C2H2(23)(+M)=CO(15)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.286e+01 -2.041e-02 -1.405e-02 -7.655e-03 / CHEB/ 2.574e+01 1.297e-02 8.860e-03 4.768e-03 / CHEB/ -2.453e-02 4.677e-04 3.481e-04 2.138e-04 / CHEB/ -1.553e-02 2.979e-04 2.061e-04 1.133e-04 / CHEB/ -1.678e-02 1.522e-04 1.057e-04 5.840e-05 / CHEB/ -1.138e-02 8.060e-05 5.595e-05 3.093e-05 /
7347. O2(157) + C2H2(23) ⇔ O(9) + C2H2O(215) PDepNetwork #609
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+3.3+4.9+5.6
log10(k(10 bar)/[mole,m,s]) -1.7+3.3+4.9+5.6
Chebyshev(coeffs=[[4.9222,-0.00687404,-0.00476591,-0.00262899],[7.211,0.00431134,0.00298459,0.00164221],[-0.0287637,0.00125344,0.000870396,0.000481377],[-0.0573385,0.000409574,0.000284772,0.000157827],[-0.0333778,4.9976e-05,3.50699e-05,1.97312e-05],[-0.0137916,-3.82536e-05,-2.64019e-05,-1.44538e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 21.48
S298 (cal/mol*K) = 4.20
G298 (kcal/mol) = 20.23
! PDep reaction: PDepNetwork #609 ! Flux pairs: C2H2(23), C2H2O(215); O2(157), O(9); O2(157)+C2H2(23)(+M)=O(9)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.922e+00 -6.874e-03 -4.766e-03 -2.629e-03 / CHEB/ 7.211e+00 4.311e-03 2.985e-03 1.642e-03 / CHEB/ -2.876e-02 1.253e-03 8.704e-04 4.814e-04 / CHEB/ -5.734e-02 4.096e-04 2.848e-04 1.578e-04 / CHEB/ -3.338e-02 4.998e-05 3.507e-05 1.973e-05 / CHEB/ -1.379e-02 -3.825e-05 -2.640e-05 -1.445e-05 /
23896. O(9) + C2H2(23) ⇔ CH2CO(28) PDepNetwork #1681
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.0+1.1+0.9+0.8
log10(k(10 bar)/[mole,m,s]) +2.0+2.1+1.9+1.8
Chebyshev(coeffs=[[6.9352,1.97356,-0.0180816,-0.00974579],[-0.0351819,0.0239201,0.0162609,0.00867481],[-0.118569,0.00292548,0.00207044,0.00118036],[-0.0709828,-0.000936178,-0.000620744,-0.000316501],[-0.0544133,-0.000932113,-0.000638378,-0.00034492],[0.000443805,-2.04819e-05,-2.0577e-05,-1.71664e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = -117.85
! PDep reaction: PDepNetwork #1681 ! Flux pairs: O(9), CH2CO(28); C2H2(23), CH2CO(28); O(9)+C2H2(23)(+M)=CH2CO(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.935e+00 1.974e+00 -1.808e-02 -9.746e-03 / CHEB/ -3.518e-02 2.392e-02 1.626e-02 8.675e-03 / CHEB/ -1.186e-01 2.925e-03 2.070e-03 1.180e-03 / CHEB/ -7.098e-02 -9.362e-04 -6.207e-04 -3.165e-04 / CHEB/ -5.441e-02 -9.321e-04 -6.384e-04 -3.449e-04 / CHEB/ 4.438e-04 -2.048e-05 -2.058e-05 -1.717e-05 /
7543. CH3CO(34) + S(164) ⇔ CH2CO(28) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(46.3668,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -55.28
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -54.48
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(164)=CH2CO(28)+S(140) 4.636680e+07 1.757 0.000
7544. CH2CHO(35) + S(164) ⇔ CH2CO(28) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(15.4556,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R""")
H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -60.61
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R CH2CHO(35)+S(164)=CH2CO(28)+S(140) 1.545560e+07 1.757 0.000
7567. C2H2O(215) ⇔ H(8) + HCCO(21) PDepNetwork #627
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.0-4.2-0.0+2.0
log10(k(10 bar)/[mole,m,s]) -15.1-3.2+1.0+3.0
Chebyshev(coeffs=[[-14.1549,1.93293,-0.0436248,-0.0214774],[17.0107,0.0834267,0.0539889,0.0263179],[0.372376,-0.00597867,-0.00337874,-0.00118483],[0.10472,-0.0115302,-0.00773935,-0.00403409],[-0.0779944,-0.00294927,-0.00194318,-0.000979804],[-0.0651969,0.00331779,0.00218242,0.00109729]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 55.72
S298 (cal/mol*K) = 23.55
G298 (kcal/mol) = 48.71
! PDep reaction: PDepNetwork #627 ! Flux pairs: C2H2O(215), H(8); C2H2O(215), HCCO(21); C2H2O(215)(+M)=H(8)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.415e+01 1.933e+00 -4.362e-02 -2.148e-02 / CHEB/ 1.701e+01 8.343e-02 5.399e-02 2.632e-02 / CHEB/ 3.724e-01 -5.979e-03 -3.379e-03 -1.185e-03 / CHEB/ 1.047e-01 -1.153e-02 -7.739e-03 -4.034e-03 / CHEB/ -7.799e-02 -2.949e-03 -1.943e-03 -9.798e-04 / CHEB/ -6.520e-02 3.318e-03 2.182e-03 1.097e-03 /
23895. O(9) + C2H2(23) ⇔ C2H2O(215) PDepNetwork #1681
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.0+0.6+1.0+1.1
log10(k(10 bar)/[mole,m,s]) +1.0+1.6+2.0+2.1
Chebyshev(coeffs=[[6.36092,1.9999,-6.82499e-05,-3.60851e-05],[0.57178,7.84469e-05,5.22107e-05,2.68182e-05],[0.248639,6.63331e-06,4.80469e-06,2.83527e-06],[0.0373285,-3.33982e-06,-2.04524e-06,-8.81579e-07],[-0.0504037,7.23598e-06,4.9192e-06,2.625e-06],[-0.0346438,-3.0585e-06,-2.06172e-06,-1.08356e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75
G298 (kcal/mol) = -68.04
! PDep reaction: PDepNetwork #1681 ! Flux pairs: O(9), C2H2O(215); C2H2(23), C2H2O(215); O(9)+C2H2(23)(+M)=C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.361e+00 2.000e+00 -6.825e-05 -3.609e-05 / CHEB/ 5.718e-01 7.845e-05 5.221e-05 2.682e-05 / CHEB/ 2.486e-01 6.633e-06 4.805e-06 2.835e-06 / CHEB/ 3.733e-02 -3.340e-06 -2.045e-06 -8.816e-07 / CHEB/ -5.040e-02 7.236e-06 4.919e-06 2.625e-06 / CHEB/ -3.464e-02 -3.059e-06 -2.062e-06 -1.084e-06 /
7631. BR(90) + CH2O(20) ⇔ HBR(92) + HCO(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+6.8+6.8
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(1600,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] family: H_Abstraction""")
H298 (kcal/mol) = 0.90
S298 (cal/mol*K) = 6.98
G298 (kcal/mol) = -1.18
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); BR(90), HBR(92); ! Matched reaction 3192 Br-2 + CH2O <=> BrH-2 + CHO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->N_N-3BrClO->Cl_1R->C_3BrO->Br] ! family: H_Abstraction BR(90)+CH2O(20)=HBR(92)+HCO(17) 1.020000e+13 0.000 1.600
7642. HBR(92) + C2H5(32) ⇔ BR(90) + C2H6(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.7+7.8+7.9
Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.49, Ea=(-2810,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] family: H_Abstraction""")
H298 (kcal/mol) = -13.35
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -10.68
! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); HBR(92), BR(90); ! Matched reaction 3186 C2H5-2 + BrH <=> C2H6-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+C2H5(32)=BR(90)+C2H6(31) 4.400000e+08 1.490 -2.810
8130. C2H3(29) + S(127) ⇔ C2H4(30) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -68.92
S298 (cal/mol*K) = -9.02
G298 (kcal/mol) = -66.23
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(127)=C2H4(30)+CF3CCH(84) 6.666660e+11 0.000 0.000
8224. HO2(13) + CH2CO(28) ⇔ CO(15) + CH3O2(428) PDepNetwork #61
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.2-5.2-1.9-0.1
log10(k(10 bar)/[mole,m,s]) -14.2-5.2-1.9-0.1
Chebyshev(coeffs=[[-6.67328,-0.0460119,-0.0308461,-0.0160591],[13.1047,0.0506365,0.0335355,0.0170752],[0.417568,-0.00759907,-0.00467779,-0.00204758],[0.136733,-0.00335556,-0.00237147,-0.00134693],[0.0445729,-0.000537159,-0.000393749,-0.000236956],[0.0135521,0.000499559,0.000337896,0.000178628]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11
! PDep reaction: PDepNetwork #61 ! Flux pairs: CH2CO(28), CH3O2(428); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.673e+00 -4.601e-02 -3.085e-02 -1.606e-02 / CHEB/ 1.310e+01 5.064e-02 3.354e-02 1.708e-02 / CHEB/ 4.176e-01 -7.599e-03 -4.678e-03 -2.048e-03 / CHEB/ 1.367e-01 -3.356e-03 -2.371e-03 -1.347e-03 / CHEB/ 4.457e-02 -5.372e-04 -3.937e-04 -2.370e-04 / CHEB/ 1.355e-02 4.996e-04 3.379e-04 1.786e-04 / DUPLICATE
8251. CH3(19) + S(724) ⇔ CBr(425) + S(774) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.731173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -64.19
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -61.52
! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(724)=CBr(425)+S(774) 1.916180e+15 -0.546 0.175
8299. BR(90) + C2H5(32) ⇔ HBR(92) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.11e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] family: Disproportionation""")
H298 (kcal/mol) = -51.36
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -51.36
! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); C2H5(32), C2H4(30); ! Matched reaction 229 C2H5 + Br <=> BrH + C2H4 in Disproportionation/training ! This reaction matched rate rule ! [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_2R!H->C_N-4BrO->O] ! family: Disproportionation BR(90)+C2H5(32)=HBR(92)+C2H4(30) 7.110000e+12 0.000 0.000
8308. CO(15) + C2H5(32) ⇔ CH2(S)(25) + CH3CO(34) PDepNetwork #107
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.1-13.7-6.5-2.9
log10(k(10 bar)/[mole,m,s]) -35.1-13.7-6.5-2.9
Chebyshev(coeffs=[[-26.2316,-0.000620554,-0.000431804,-0.000239627],[31.4331,0.000327218,0.000227629,0.000126265],[0.0166163,-0.000225072,-0.00015657,-8.68482e-05],[-0.00464418,-9.14922e-05,-6.3671e-05,-3.53406e-05],[-0.0044045,2.0481e-06,1.42344e-06,7.88368e-07],[-0.00280034,8.55963e-07,6.0162e-07,3.39364e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 97.78
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = 96.63
! PDep reaction: PDepNetwork #107 ! Flux pairs: C2H5(32), CH3CO(34); CO(15), CH2(S)(25); CO(15)+C2H5(32)(+M)=CH2(S)(25)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.623e+01 -6.206e-04 -4.318e-04 -2.396e-04 / CHEB/ 3.143e+01 3.272e-04 2.276e-04 1.263e-04 / CHEB/ 1.662e-02 -2.251e-04 -1.566e-04 -8.685e-05 / CHEB/ -4.644e-03 -9.149e-05 -6.367e-05 -3.534e-05 / CHEB/ -4.404e-03 2.048e-06 1.423e-06 7.884e-07 / CHEB/ -2.800e-03 8.560e-07 6.016e-07 3.394e-07 /
5813. CH3(19) + 2-BTP(1) ⇔ H(8) + S(1838) PDepNetwork #242
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.1+2.0+3.7+4.4
log10(k(10 bar)/[mole,m,s]) -4.1+1.4+3.4+4.3
Chebyshev(coeffs=[[3.88435,-1.42328,-0.0944572,-0.003417],[6.62142,0.898524,-0.109557,-0.0187389],[0.385548,0.395501,0.0189955,-0.0253044],[-0.0778145,0.0387861,0.0647848,-0.00845729],[-0.0230669,-0.0619991,0.0351738,0.00904716],[0.0288304,-0.0290984,0.000545176,0.00977757]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = 10.84
! PDep reaction: PDepNetwork #242 ! Flux pairs: 2-BTP(1), S(1838); CH3(19), H(8); CH3(19)+2-BTP(1)(+M)=H(8)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.884e+00 -1.423e+00 -9.446e-02 -3.417e-03 / CHEB/ 6.621e+00 8.985e-01 -1.096e-01 -1.874e-02 / CHEB/ 3.855e-01 3.955e-01 1.900e-02 -2.530e-02 / CHEB/ -7.781e-02 3.879e-02 6.478e-02 -8.457e-03 / CHEB/ -2.307e-02 -6.200e-02 3.517e-02 9.047e-03 / CHEB/ 2.883e-02 -2.910e-02 5.452e-04 9.778e-03 /
5846. O2(4) + S(427) ⇔ HO2(13) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.0+4.3+4.5
Arrhenius(A=(1.15537e+06,'m^3/(mol*s)'), n=-0.320302, Ea=(20.8137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11701209588070298, var=0.292066247257673, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -9.96
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_6R!H->C_Sp-6C-1C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(427)=HO2(13)+S(1838) 1.155372e+12 -0.320 4.975
5857. S(427) ⇔ H(8) + S(1838) PDepNetwork #551
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.5+3.5+6.3+7.5
log10(k(10 bar)/[mole,m,s]) -5.5+3.7+6.7+8.1
Chebyshev(coeffs=[[-4.46684,0.398004,-0.0771777,-0.0013819],[12.8239,0.677822,-0.115339,-0.00876689],[-0.181292,0.411383,-0.0358886,-0.0168955],[-0.131031,0.162187,0.0211643,-0.0150357],[-0.0494013,0.0257847,0.0324623,-0.0055138],[-0.0137356,-0.00946593,0.0173744,0.00191051]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 38.28
S298 (cal/mol*K) = 18.59
G298 (kcal/mol) = 32.74
! PDep reaction: PDepNetwork #551 ! Flux pairs: S(427), H(8); S(427), S(1838); S(427)(+M)=H(8)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.467e+00 3.980e-01 -7.718e-02 -1.382e-03 / CHEB/ 1.282e+01 6.778e-01 -1.153e-01 -8.767e-03 / CHEB/ -1.813e-01 4.114e-01 -3.589e-02 -1.690e-02 / CHEB/ -1.310e-01 1.622e-01 2.116e-02 -1.504e-02 / CHEB/ -4.940e-02 2.578e-02 3.246e-02 -5.514e-03 / CHEB/ -1.374e-02 -9.466e-03 1.737e-02 1.911e-03 /
5944. O2(4) + S(427) ⇔ HO2(13) + S(1838) PDepNetwork #552
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+1.3+2.1+2.6
log10(k(10 bar)/[mole,m,s]) -0.1+1.3+2.1+2.6
Chebyshev(coeffs=[[6.2483,-0.445819,-0.12889,-0.00996945],[2.26845,0.630443,0.157031,-0.000923239],[0.198574,-0.180045,-0.00569502,0.0203151],[0.136261,-0.034105,-0.0332099,-0.00841167],[0.07283,0.0308068,0.00673835,-0.00381145],[0.0204943,0.00430809,0.0066235,0.00271208]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -10.88
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -9.96
! PDep reaction: PDepNetwork #552 ! Flux pairs: S(427), S(1838); O2(4), HO2(13); O2(4)+S(427)(+M)=HO2(13)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.248e+00 -4.458e-01 -1.289e-01 -9.969e-03 / CHEB/ 2.268e+00 6.304e-01 1.570e-01 -9.232e-04 / CHEB/ 1.986e-01 -1.800e-01 -5.695e-03 2.032e-02 / CHEB/ 1.363e-01 -3.410e-02 -3.321e-02 -8.412e-03 / CHEB/ 7.283e-02 3.081e-02 6.738e-03 -3.811e-03 / CHEB/ 2.049e-02 4.308e-03 6.623e-03 2.712e-03 /
8848. HO2(13) + S(1838) ⇔ S(1853) PDepNetwork #680
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.9-3.2-2.5-2.0
log10(k(10 bar)/[mole,m,s]) -4.3-2.2-1.5-1.0
Chebyshev(coeffs=[[1.01125,1.27678,-0.125818,0.00286613],[3.21506,0.89471,0.10935,-0.0201404],[-0.128118,-0.0838002,0.0520784,0.0189064],[0.123545,-0.105257,-0.0274883,0.00451435],[0.0435857,0.00331132,-0.0129687,-0.00522469],[-0.0100495,0.0146098,0.00293631,-0.00162875]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -16.70
S298 (cal/mol*K) = -42.55
G298 (kcal/mol) = -4.02
! PDep reaction: PDepNetwork #680 ! Flux pairs: HO2(13), S(1853); S(1838), S(1853); HO2(13)+S(1838)(+M)=S(1853)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.011e+00 1.277e+00 -1.258e-01 2.866e-03 / CHEB/ 3.215e+00 8.947e-01 1.093e-01 -2.014e-02 / CHEB/ -1.281e-01 -8.380e-02 5.208e-02 1.891e-02 / CHEB/ 1.235e-01 -1.053e-01 -2.749e-02 4.514e-03 / CHEB/ 4.359e-02 3.311e-03 -1.297e-02 -5.225e-03 / CHEB/ -1.005e-02 1.461e-02 2.936e-03 -1.629e-03 /
8376. S(130) + S(427) ⇔ 2-BTP(1) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(1.05958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -72.46
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -69.19
! Template reaction: Disproportionation ! Flux pairs: S(130), S(1838); S(427), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(130)+S(427)=2-BTP(1)+S(1838) 2.420000e+12 -0.000 0.253
8393. CH3(19) + S(427) ⇔ CH4(3) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.2+6.2
Arrhenius(A=(1.66409e+07,'m^3/(mol*s)'), n=-0.32, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.305460834090209e-17, var=0.8378904353806397, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -63.50
! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(427), S(1838); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_Sp-2R!H-1R!H_5R!H->C_Sp-5C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(427)=CH4(3)+S(1838) 1.664092e+13 -0.320 0.000
8406. S(1838) ⇔ CH2(S)(25) + 2-BTP(1) PDepNetwork #669
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.6-9.9-3.2-0.1
log10(k(10 bar)/[mole,m,s]) -32.4-9.1-2.3+0.9
Chebyshev(coeffs=[[-30.6187,1.09501,-0.223794,0.0102043],[33.6344,0.747927,0.0805524,-0.0635001],[-0.939627,0.119433,0.0729071,0.00260093],[-0.365184,-0.0594692,0.00565076,0.0142217],[-0.0887195,-0.0556598,-0.0191795,0.00323849],[0.0121911,-0.0198645,-0.0137428,-0.00352793]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 111.80
S298 (cal/mol*K) = 36.49
G298 (kcal/mol) = 100.92
! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(S)(25); S(1838), 2-BTP(1); S(1838)(+M)=CH2(S)(25)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.062e+01 1.095e+00 -2.238e-01 1.020e-02 / CHEB/ 3.363e+01 7.479e-01 8.055e-02 -6.350e-02 / CHEB/ -9.396e-01 1.194e-01 7.291e-02 2.601e-03 / CHEB/ -3.652e-01 -5.947e-02 5.651e-03 1.422e-02 / CHEB/ -8.872e-02 -5.566e-02 -1.918e-02 3.238e-03 / CHEB/ 1.219e-02 -1.986e-02 -1.374e-02 -3.528e-03 /
8407. S(1838) ⇔ CH3(19) + S(130) PDepNetwork #669
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-6.4-0.3+2.4
log10(k(10 bar)/[mole,m,s]) -27.6-5.9+0.5+3.3
Chebyshev(coeffs=[[-25.7377,0.764227,-0.141684,0.0134392],[31.0181,0.914482,-0.0414095,-0.0420887],[-0.957744,0.280979,0.066843,-0.0246375],[-0.412148,-0.0178583,0.0411258,0.00515487],[-0.1131,-0.0742806,-0.00216933,0.00986616],[0.00571706,-0.0466165,-0.0166528,0.00256347]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.95
S298 (cal/mol*K) = 39.81
G298 (kcal/mol) = 91.09
! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH3(19); S(1838), S(130); S(1838)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.574e+01 7.642e-01 -1.417e-01 1.344e-02 / CHEB/ 3.102e+01 9.145e-01 -4.141e-02 -4.209e-02 / CHEB/ -9.577e-01 2.810e-01 6.684e-02 -2.464e-02 / CHEB/ -4.121e-01 -1.786e-02 4.113e-02 5.155e-03 / CHEB/ -1.131e-01 -7.428e-02 -2.169e-03 9.866e-03 / CHEB/ 5.717e-03 -4.662e-02 -1.665e-02 2.563e-03 /
8461. BR(90) + HCO(17) ⇔ HBR(92) + CO(15) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.7e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] family: CO_Disproportionation""")
H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -0.74
G298 (kcal/mol) = -71.50
! Template reaction: CO_Disproportionation ! Flux pairs: BR(90), HBR(92); HCO(17), CO(15); ! Matched reaction 17 HCO + Br <=> BrH + CO in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_N-4BrCClHINOPSSi->O_N-2Br1sCl1sF1sHI1s->F1s_N-4BrCClHN->C_N-4BrClH->H_N-2Cl1sH->Cl1s_N-4BrCl->Cl] ! family: CO_Disproportionation BR(90)+HCO(17)=HBR(92)+CO(15) 1.700000e+14 0.000 0.000
8481. CH2(T)(18) + S(427) ⇔ CH3(19) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=8.75878e-09, Ea=(1.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_N-4C-u1',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = -69.61
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); S(427), S(1838); ! Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(427)=CH3(19)+S(1838) 3.620000e+12 0.000 0.247
8500. HCO(17) + S(427) ⇔ CH2O(20) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(52448,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -50.02
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = -47.00
! Template reaction: Disproportionation ! Flux pairs: HCO(17), S(1838); S(427), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(427)=CH2O(20)+S(1838) 5.244800e+10 0.521 0.000
8585. HCCO(21) + S(427) ⇔ CH2CO(28) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.3+6.3
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(2.01745,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -68.04
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -65.77
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), S(1838); S(427), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(427)=CH2CO(28)+S(1838) 2.420000e+12 -0.000 0.482
8606. C2H5(32) + S(427) ⇔ C2H6(31) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.7394e+06,'m^3/(mol*s)'), n=-0.0316323, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14888391573539506, var=0.09706161843692944, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -58.86
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(427)=C2H6(31)+S(1838) 3.739400e+12 -0.032 0.000
8616. OH(2) + S(427) ⇔ H2O(5) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.2+7.4+7.5
Arrhenius(A=(2.1924e+06,'m^3/(mol*s)'), n=0.397836, Ea=(6.2616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02939409830442325, var=0.1724814742321302, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -78.18
! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(427)=H2O(5)+S(1838) 2.192400e+12 0.398 1.497
8628. BR(90) + S(427) ⇔ HBR(92) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.0
Arrhenius(A=(246918,'m^3/(mol*s)'), n=0.637833, Ea=(18.7977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04646443070779681, var=0.35179651879216745, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.12
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -48.18
! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(427)=HBR(92)+S(1838) 2.469180e+11 0.638 4.493
8747. CF3(45) + S(427) ⇔ CHF3(42) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -67.54
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = -64.54
! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(427)=CHF3(42)+S(1838) 6.000000e+12 -0.000 0.000
8870. O2(157) + S(1838) ⇔ O2(4) + S(1838) PDepNetwork #699
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+4.2+5.1+5.7
log10(k(10 bar)/[mole,m,s]) +2.0+4.2+5.1+5.7
Chebyshev(coeffs=[[8.55804,-0.0271708,-0.0186251,-0.0100796],[3.06802,0.0180673,0.0122647,0.00652653],[0.287989,0.000558664,0.000435224,0.000283631],[0.0859428,0.000396791,0.000273577,0.000149566],[0.0269894,0.000202925,0.000140758,7.77033e-05],[0.00798002,0.000103127,7.16219e-05,3.96198e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #699 ! Flux pairs: S(1838), S(1838); O2(157), O2(4); O2(157)+S(1838)(+M)=O2(4)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.558e+00 -2.717e-02 -1.863e-02 -1.008e-02 / CHEB/ 3.068e+00 1.807e-02 1.226e-02 6.527e-03 / CHEB/ 2.880e-01 5.587e-04 4.352e-04 2.836e-04 / CHEB/ 8.594e-02 3.968e-04 2.736e-04 1.496e-04 / CHEB/ 2.699e-02 2.029e-04 1.408e-04 7.770e-05 / CHEB/ 7.980e-03 1.031e-04 7.162e-05 3.962e-05 / DUPLICATE
8910. O2(157) + S(1838) ⇔ O2(4) + S(1838) PDepNetwork #698
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+4.2+5.0+5.3
log10(k(10 bar)/[mole,m,s]) +1.6+4.2+5.0+5.3
Chebyshev(coeffs=[[7.80778,-0.0212711,-0.0146091,-0.00793213],[3.85645,0.0164041,0.011175,0.00598324],[-0.168316,-0.00197213,-0.00130602,-0.000664535],[-0.0406487,-0.000515251,-0.000359729,-0.000200658],[-0.0228338,0.000123672,8.4058e-05,4.48209e-05],[-0.0176894,0.000234719,0.000161832,8.84414e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #698 ! Flux pairs: S(1838), S(1838); O2(157), O2(4); O2(157)+S(1838)(+M)=O2(4)+S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.808e+00 -2.127e-02 -1.461e-02 -7.932e-03 / CHEB/ 3.856e+00 1.640e-02 1.117e-02 5.983e-03 / CHEB/ -1.683e-01 -1.972e-03 -1.306e-03 -6.645e-04 / CHEB/ -4.065e-02 -5.153e-04 -3.597e-04 -2.007e-04 / CHEB/ -2.283e-02 1.237e-04 8.406e-05 4.482e-05 / CHEB/ -1.769e-02 2.347e-04 1.618e-04 8.844e-05 / DUPLICATE
9109. HBR(92) + C2H(22) ⇔ BR(90) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.0+7.4+7.7
Arrhenius(A=(0.293861,'m^3/(mol*s)'), n=2.49548, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1631412917823693, var=3.2164597635481624, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_N-4R!H->N',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_N-4R!H->N""")
H298 (kcal/mol) = -45.93
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -43.36
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_N-4R!H->N HBR(92)+C2H(22)=BR(90)+C2H2(23) 2.938610e+05 2.495 0.000
9212. HO2(13) + CH2CO(28) ⇔ CO(15) + CH3O2(428) PDepNetwork #59
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-11.6-6.1-3.2
log10(k(10 bar)/[mole,m,s]) -27.6-11.7-6.1-3.2
Chebyshev(coeffs=[[-19.2025,-0.011707,-0.00808757,-0.00443462],[23.3328,0.0101,0.00694991,0.00378557],[0.336009,-0.00202531,-0.0013817,-0.000741602],[0.112492,-0.00114852,-0.000797711,-0.000441328],[0.0341637,-0.000155898,-0.00010969,-6.19781e-05],[0.0076602,0.00017214,0.000119303,6.57687e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11
! PDep reaction: PDepNetwork #59 ! Flux pairs: CH2CO(28), CH3O2(428); HO2(13), CO(15); HO2(13)+CH2CO(28)(+M)=CO(15)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -1.171e-02 -8.088e-03 -4.435e-03 / CHEB/ 2.333e+01 1.010e-02 6.950e-03 3.786e-03 / CHEB/ 3.360e-01 -2.025e-03 -1.382e-03 -7.416e-04 / CHEB/ 1.125e-01 -1.149e-03 -7.977e-04 -4.413e-04 / CHEB/ 3.416e-02 -1.559e-04 -1.097e-04 -6.198e-05 / CHEB/ 7.660e-03 1.721e-04 1.193e-04 6.577e-05 / DUPLICATE
9213. HO2(13) + CH2CO(28) ⇔ O2(4) + CH2CHO(35) PDepNetwork #59
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.1-1.5+0.6+1.7
log10(k(10 bar)/[mole,m,s]) -7.3-1.5+0.5+1.7
Chebyshev(coeffs=[[-0.33913,-0.268466,-0.140854,-0.0424812],[8.37462,0.298216,0.144852,0.0326534],[0.227343,-0.0207828,0.000603255,0.010426],[0.0738602,-0.0287267,-0.0160177,-0.00508078],[0.0297022,-0.00283546,-0.00346646,-0.0029667],[0.0124765,0.00472372,0.00235925,0.000470279]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 11.72
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = 12.90
! PDep reaction: PDepNetwork #59 ! Flux pairs: CH2CO(28), CH2CHO(35); HO2(13), O2(4); HO2(13)+CH2CO(28)(+M)=O2(4)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.391e-01 -2.685e-01 -1.409e-01 -4.248e-02 / CHEB/ 8.375e+00 2.982e-01 1.449e-01 3.265e-02 / CHEB/ 2.273e-01 -2.078e-02 6.033e-04 1.043e-02 / CHEB/ 7.386e-02 -2.873e-02 -1.602e-02 -5.081e-03 / CHEB/ 2.970e-02 -2.835e-03 -3.466e-03 -2.967e-03 / CHEB/ 1.248e-02 4.724e-03 2.359e-03 4.703e-04 /
9288. HO2(13) + S(161) ⇔ HO2(13) + S(200) PDepNetwork #676
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.8-4.0+0.2+2.2
log10(k(10 bar)/[mole,m,s]) -17.5-4.4+0.0+2.1
Chebyshev(coeffs=[[-9.3788,-0.787256,-0.274887,-0.0117613],[18.7298,0.465587,0.108723,-0.0347313],[0.0271453,0.202612,0.0752675,-0.000367373],[-0.0206882,0.0871583,0.0382655,0.00635288],[-0.0549424,-0.00771905,0.0132473,0.0113063],[-0.0424875,-0.0284513,-0.00106831,0.00756321]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #676 ! Flux pairs: S(161), S(200); HO2(13), HO2(13); HO2(13)+S(161)(+M)=HO2(13)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.379e+00 -7.873e-01 -2.749e-01 -1.176e-02 / CHEB/ 1.873e+01 4.656e-01 1.087e-01 -3.473e-02 / CHEB/ 2.715e-02 2.026e-01 7.527e-02 -3.674e-04 / CHEB/ -2.069e-02 8.716e-02 3.827e-02 6.353e-03 / CHEB/ -5.494e-02 -7.719e-03 1.325e-02 1.131e-02 / CHEB/ -4.249e-02 -2.845e-02 -1.068e-03 7.563e-03 /
9305. CH3(19) + C2H2O(215) ⇔ CH4(3) + HCCO(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(463468,'m^3/(mol*s)'), n=-0.0491774, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0483137282522932, var=0.6790439882299287, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_4C-u1',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1""")
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -47.54
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); CH3(19), CH4(3); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1 CH3(19)+C2H2O(215)=CH4(3)+HCCO(21) 4.634680e+11 -0.049 0.000
9312. CH3(19) + S(495) ⇔ CBr(425) + C2H2(23) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.696247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(495)=CBr(425)+C2H2(23) 1.916180e+15 -0.546 0.166
9329. CF3(45) + C2H5(32) ⇔ CHF3(42) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.3+7.5
Arrhenius(A=(166.873,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -69.78
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -67.73
! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C2H5(32)=CHF3(42)+C2H4(30) 1.668729e+08 1.589 0.000
9359. O(9) + HBR(92) ⇔ BR(90) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.3+7.6+7.8
Arrhenius(A=(5.1265e+08,'cm^3/(mol*s)'), n=1.57315, Ea=(2.64349,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] family: H_Abstraction""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -15.35
! Template reaction: H_Abstraction ! Flux pairs: HBR(92), BR(90); O(9), OH(2); ! Fitted to 50 data points; dA = *|/ 1.08664, dn = +|- 0.010916, dEa = +|- 0.0594047 kJ/molMatched reaction 3409 O + BrH <=> HO-2 + Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_N-1BrCClFHNS->F_N-1BrCClHNS->S_1BrCClHN->Br_N-3BrClHINOS-u1] ! family: H_Abstraction O(9)+HBR(92)=BR(90)+OH(2) 5.126500e+08 1.573 0.632
9428. CF2(43) + S(125) ⇔ BR(90) + S(127) PDepNetwork #723
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.6-1.1+1.0+1.7
log10(k(10 bar)/[mole,m,s]) -10.0-1.5+0.8+1.5
Chebyshev(coeffs=[[-3.36391,-0.356795,-0.102239,-0.0140146],[12.6143,-0.0955358,-0.00376721,0.00757932],[-0.945139,0.234903,0.0171281,-0.0154554],[-0.273202,0.0889987,-0.00755554,-0.00233412],[-0.131561,0.0148365,0.01771,0.000943772],[-0.0921692,0.00826631,0.0102604,-0.00511487]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 9.48
S298 (cal/mol*K) = -8.16
G298 (kcal/mol) = 11.91
! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(127); CF2(43), BR(90); CF2(43)+S(125)(+M)=BR(90)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.364e+00 -3.568e-01 -1.022e-01 -1.401e-02 / CHEB/ 1.261e+01 -9.554e-02 -3.767e-03 7.579e-03 / CHEB/ -9.451e-01 2.349e-01 1.713e-02 -1.546e-02 / CHEB/ -2.732e-01 8.900e-02 -7.556e-03 -2.334e-03 / CHEB/ -1.316e-01 1.484e-02 1.771e-02 9.438e-04 / CHEB/ -9.217e-02 8.266e-03 1.026e-02 -5.115e-03 /
9429. CF2(43) + S(125) ⇔ CF3(45) + S(129) PDepNetwork #723
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.7-0.8+1.8+2.8
log10(k(10 bar)/[mole,m,s]) -9.9-1.0+1.7+2.7
Chebyshev(coeffs=[[-3.02665,-0.231097,-0.0758628,-0.0135594],[13.0924,-0.0183623,0.00688588,0.0045783],[-0.544454,0.156194,0.0149587,-0.0110541],[-0.146666,0.028875,-0.00413556,0.000645401],[-0.111278,-0.00327716,0.0132375,0.00198907],[-0.0958264,0.0056379,0.00509876,-0.00254033]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 33.35
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 32.68
! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(129); CF2(43), CF3(45); CF2(43)+S(125)(+M)=CF3(45)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.027e+00 -2.311e-01 -7.586e-02 -1.356e-02 / CHEB/ 1.309e+01 -1.836e-02 6.886e-03 4.578e-03 / CHEB/ -5.445e-01 1.562e-01 1.496e-02 -1.105e-02 / CHEB/ -1.467e-01 2.887e-02 -4.136e-03 6.454e-04 / CHEB/ -1.113e-01 -3.277e-03 1.324e-02 1.989e-03 / CHEB/ -9.583e-02 5.638e-03 5.099e-03 -2.540e-03 /
9430. CF2(43) + S(125) ⇔ H(8) + S(130) PDepNetwork #723
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.6-3.6-0.4+1.0
log10(k(10 bar)/[mole,m,s]) -13.7-3.7-0.4+0.9
Chebyshev(coeffs=[[-6.39445,-0.141533,-0.0540347,-0.0120231],[14.4641,0.00835764,0.00812343,0.0024526],[-0.173969,0.0824766,0.0091414,-0.00693906],[-0.0805054,0.000133042,-0.00224794,0.00173121],[-0.110798,-0.00100753,0.00868289,0.0014128],[-0.0998202,0.00778796,0.00213704,-0.00124418]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 41.54
S298 (cal/mol*K) = -13.01
G298 (kcal/mol) = 45.42
! PDep reaction: PDepNetwork #723 ! Flux pairs: S(125), S(130); CF2(43), H(8); CF2(43)+S(125)(+M)=H(8)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.394e+00 -1.415e-01 -5.403e-02 -1.202e-02 / CHEB/ 1.446e+01 8.358e-03 8.123e-03 2.453e-03 / CHEB/ -1.740e-01 8.248e-02 9.141e-03 -6.939e-03 / CHEB/ -8.051e-02 1.330e-04 -2.248e-03 1.731e-03 / CHEB/ -1.108e-01 -1.008e-03 8.683e-03 1.413e-03 / CHEB/ -9.982e-02 7.788e-03 2.137e-03 -1.244e-03 /
9463. CF3O2(820) + S(161) ⇔ CF3O2(820) + S(200) PDepNetwork #709
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.6-4.0+0.1+2.1
log10(k(10 bar)/[mole,m,s]) -17.1-4.3-0.1+2.0
Chebyshev(coeffs=[[-9.3153,-0.691132,-0.253855,-0.0220335],[18.653,0.53313,0.122652,-0.0386662],[-0.0907029,0.0460137,0.063274,0.0251785],[-0.0194404,0.0507225,0.0233476,0.00964636],[-0.000835483,0.0390778,0.0159052,0.00274859],[-0.0188194,-0.00562309,0.00292596,0.00419109]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #709 ! Flux pairs: S(161), S(200); CF3O2(820), CF3O2(820); CF3O2(820)+S(161)(+M)=CF3O2(820)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.315e+00 -6.911e-01 -2.539e-01 -2.203e-02 / CHEB/ 1.865e+01 5.331e-01 1.227e-01 -3.867e-02 / CHEB/ -9.070e-02 4.601e-02 6.327e-02 2.518e-02 / CHEB/ -1.944e-02 5.072e-02 2.335e-02 9.646e-03 / CHEB/ -8.355e-04 3.908e-02 1.591e-02 2.749e-03 / CHEB/ -1.882e-02 -5.623e-03 2.926e-03 4.191e-03 /
9762. S(161) ⇔ BR(90) + S(1329) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.4-0.6+2.5+3.4
log10(k(10 bar)/[mole,m,s]) -13.4-0.5+2.9+4.1
Chebyshev(coeffs=[[-12.6106,0.38156,-0.0610379,9.83749e-05],[18.2959,0.66957,-0.0838788,-0.00100553],[-1.22156,0.425924,-0.0243369,-0.00966748],[-0.543031,0.184048,0.0188966,-0.0098919],[-0.21845,0.0316074,0.0281544,-0.00294831],[-0.0669534,-0.0282702,0.0155049,0.0027883]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 38.86
S298 (cal/mol*K) = 35.96
G298 (kcal/mol) = 28.15
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), BR(90); S(161), S(1329); S(161)(+M)=BR(90)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 3.816e-01 -6.104e-02 9.837e-05 / CHEB/ 1.830e+01 6.696e-01 -8.388e-02 -1.006e-03 / CHEB/ -1.222e+00 4.259e-01 -2.434e-02 -9.667e-03 / CHEB/ -5.430e-01 1.840e-01 1.890e-02 -9.892e-03 / CHEB/ -2.185e-01 3.161e-02 2.815e-02 -2.948e-03 / CHEB/ -6.695e-02 -2.827e-02 1.550e-02 2.788e-03 /
9763. S(161) ⇔ CF3(45) + S(559) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.3+1.1+5.3+7.0
log10(k(10 bar)/[mole,m,s]) -13.3+1.2+5.7+7.6
Chebyshev(coeffs=[[-11.7174,0.349979,-0.0563006,-0.000573638],[20.4893,0.624876,-0.0793269,-0.000318885],[-0.470127,0.413312,-0.029304,-0.00782173],[-0.317981,0.19359,0.0115077,-0.00893974],[-0.147508,0.0453402,0.0245419,-0.00353984],[-0.0447061,-0.020169,0.0159614,0.00184616]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.31
S298 (cal/mol*K) = 46.76
G298 (kcal/mol) = 42.37
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CF3(45); S(161), S(559); S(161)(+M)=CF3(45)+S(559)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.172e+01 3.500e-01 -5.630e-02 -5.736e-04 / CHEB/ 2.049e+01 6.249e-01 -7.933e-02 -3.189e-04 / CHEB/ -4.701e-01 4.133e-01 -2.930e-02 -7.822e-03 / CHEB/ -3.180e-01 1.936e-01 1.151e-02 -8.940e-03 / CHEB/ -1.475e-01 4.534e-02 2.454e-02 -3.540e-03 / CHEB/ -4.471e-02 -2.017e-02 1.596e-02 1.846e-03 /
9788. CH2CO(28) + CF3CCH(84) ⇔ HCCO(21) + S(127) PDepNetwork #542
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.4-9.3-4.3-1.7
log10(k(10 bar)/[mole,m,s]) -25.0-9.6-4.4-1.8
Chebyshev(coeffs=[[-16.5278,-0.767462,-0.245634,-0.00835168],[22.0496,0.65137,0.115876,-0.0563747],[0.221349,0.0468541,0.0673094,0.0208382],[-0.0133725,-0.043723,0.00233874,0.0178526],[-0.0165685,0.00153167,-0.00345359,0.00160931],[-0.00211539,0.0254471,0.00723543,-0.00163407]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 64.81
S298 (cal/mol*K) = 4.39
G298 (kcal/mol) = 63.50
! PDep reaction: PDepNetwork #542 ! Flux pairs: CF3CCH(84), S(127); CH2CO(28), HCCO(21); CH2CO(28)+CF3CCH(84)(+M)=HCCO(21)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.653e+01 -7.675e-01 -2.456e-01 -8.352e-03 / CHEB/ 2.205e+01 6.514e-01 1.159e-01 -5.637e-02 / CHEB/ 2.213e-01 4.685e-02 6.731e-02 2.084e-02 / CHEB/ -1.337e-02 -4.372e-02 2.339e-03 1.785e-02 / CHEB/ -1.657e-02 1.532e-03 -3.454e-03 1.609e-03 / CHEB/ -2.115e-03 2.545e-02 7.235e-03 -1.634e-03 /
9789. CH2CO(28) + CF3CCH(84) ⇔ C2H(22) + S(1329) PDepNetwork #542
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.4-15.0-8.2-4.8
log10(k(10 bar)/[mole,m,s]) -35.7-15.1-8.2-4.8
Chebyshev(coeffs=[[-26.8166,-0.377277,-0.188328,-0.0490846],[29.9725,0.353141,0.150453,0.0151013],[0.108342,-0.00922152,0.0136707,0.0185915],[-0.00361819,-0.0276076,-0.0120207,0.000248333],[-0.00216281,0.00702752,0.00151894,-0.001423],[0.0036737,0.0168986,0.00880156,0.00221885]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 91.54
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = 90.81
! PDep reaction: PDepNetwork #542 ! Flux pairs: CF3CCH(84), S(1329); CH2CO(28), C2H(22); CH2CO(28)+CF3CCH(84)(+M)=C2H(22)+S(1329)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.682e+01 -3.773e-01 -1.883e-01 -4.908e-02 / CHEB/ 2.997e+01 3.531e-01 1.505e-01 1.510e-02 / CHEB/ 1.083e-01 -9.222e-03 1.367e-02 1.859e-02 / CHEB/ -3.618e-03 -2.761e-02 -1.202e-02 2.483e-04 / CHEB/ -2.163e-03 7.028e-03 1.519e-03 -1.423e-03 / CHEB/ 3.674e-03 1.690e-02 8.802e-03 2.219e-03 /
9869. O2(157) + C2H4(30) ⇔ O2(4) + C2H4(30) PDepNetwork #742
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.9+2.2+3.7+4.6
log10(k(10 bar)/[mole,m,s]) -1.9+2.2+3.7+4.6
Chebyshev(coeffs=[[4.88477,-0.0226662,-0.0155793,-0.00846997],[5.8521,0.014788,0.0100819,0.00540529],[0.280526,0.000477979,0.000362982,0.000229009],[0.0852261,0.000315181,0.000217703,0.000119367],[0.0278345,0.000146509,0.000101778,5.63252e-05],[0.00902273,7.33461e-05,5.09417e-05,2.81826e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #742 ! Flux pairs: C2H4(30), C2H4(30); O2(157), O2(4); O2(157)+C2H4(30)(+M)=O2(4)+C2H4(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.885e+00 -2.267e-02 -1.558e-02 -8.470e-03 / CHEB/ 5.852e+00 1.479e-02 1.008e-02 5.405e-03 / CHEB/ 2.805e-01 4.780e-04 3.630e-04 2.290e-04 / CHEB/ 8.523e-02 3.152e-04 2.177e-04 1.194e-04 / CHEB/ 2.783e-02 1.465e-04 1.018e-04 5.633e-05 / CHEB/ 9.023e-03 7.335e-05 5.094e-05 2.818e-05 /
9870. O2(157) + C2H4(30) ⇔ OH(2) + CH2CHO(35) PDepNetwork #742
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.0-4.7-0.4+1.7
log10(k(10 bar)/[mole,m,s]) -17.0-4.7-0.4+1.7
Chebyshev(coeffs=[[-9.18495,-0.0215927,-0.0148473,-0.00807745],[17.9645,0.0147398,0.0100611,0.0054053],[0.20594,0.000797745,0.000581945,0.000347306],[0.0487795,0.000451229,0.000312524,0.000172124],[0.0115541,0.000189809,0.000132147,7.33975e-05],[0.00257547,7.5947e-05,5.29857e-05,2.95309e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -23.18
S298 (cal/mol*K) = 4.37
G298 (kcal/mol) = -24.48
! PDep reaction: PDepNetwork #742 ! Flux pairs: C2H4(30), CH2CHO(35); O2(157), OH(2); O2(157)+C2H4(30)(+M)=OH(2)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.185e+00 -2.159e-02 -1.485e-02 -8.077e-03 / CHEB/ 1.796e+01 1.474e-02 1.006e-02 5.405e-03 / CHEB/ 2.059e-01 7.977e-04 5.819e-04 3.473e-04 / CHEB/ 4.878e-02 4.512e-04 3.125e-04 1.721e-04 / CHEB/ 1.155e-02 1.898e-04 1.321e-04 7.340e-05 / CHEB/ 2.575e-03 7.595e-05 5.299e-05 2.953e-05 /
9887. CF3(45) + HCO(17) ⇔ CO(15) + CHF3(42) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi-R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] family: CO_Disproportionation""")
H298 (kcal/mol) = -90.13
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -87.87
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CF3(45), CHF3(42); ! Matched reaction 15 HCO + CF3 <=> CO + CHF3 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl_Ext-4BrCClHINOPSSi-R] ! family: CO_Disproportionation CF3(45)+HCO(17)=CO(15)+CHF3(42) 9.000000e+13 0.000 0.000
9890. CF3(45) + CH2O(20) ⇔ CHF3(42) + HCO(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.6+6.7+7.3
Arrhenius(A=(0.00438831,'cm^3/(mol*s)'), n=4.82853, Ea=(9.29726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] family: H_Abstraction""")
H298 (kcal/mol) = -17.52
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -17.55
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 1.75638, dn = +|- 0.0740006, dEa = +|- 0.402709 kJ/molMatched reaction 3579 CF3-2 + CH2O <=> CHF3-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_N-Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH2O(20)=CHF3(42)+HCO(17) 4.388310e-03 4.829 2.222
9893. CH2OH(33) + S(164) ⇔ CH2O(20) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(15.4556,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R""")
H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -66.69
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R CH2OH(33)+S(164)=CH2O(20)+S(140) 1.545560e+07 1.757 0.000
9894. CH3O(27) + S(164) ⇔ CH2O(20) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(46.3668,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -77.24
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -76.48
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(164)=CH2O(20)+S(140) 4.636680e+07 1.757 0.000
9903. CH3O(27) + S(127) ⇔ CH3OH(26) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.2+6.0+5.9
Arrhenius(A=(2.49026e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(5.1504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -63.64
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -62.43
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(127)=CH3OH(26)+CF3CCH(84) 2.490260e+17 -1.636 1.231
9905. CH2OH(33) + S(127) ⇔ CH3OH(26) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.483466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -52.65
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(127)=CH3OH(26)+CF3CCH(84) 6.666660e+11 0.000 0.116
9906. BR(90) + C2H4(30) ⇔ HBR(92) + C2H3(29) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+1.2+3.1+4.0
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(25000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3204 Br-2 + C2H4-2 <=> BrH-2 + C2H3-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_N-3BrIOS->O_3BrS->Br] family: H_Abstraction""")
H298 (kcal/mol) = 23.03
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = 20.33
! Template reaction: H_Abstraction ! Flux pairs: C2H4(30), C2H3(29); BR(90), HBR(92); ! Matched reaction 3204 Br-2 + C2H4-2 <=> BrH-2 + C2H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N- ! Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_1R->C_N-4CNS->S_N-4CN->N_N-3BrIOS->O_3BrS->Br] ! family: H_Abstraction BR(90)+C2H4(30)=HBR(92)+C2H3(29) 5.000000e+12 0.000 25.000
9912. CF3(45) + C2H6(31) ⇔ CHF3(42) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.5+6.7+7.5
Arrhenius(A=(4.64929e-10,'m^3/(mol*s)'), n=5.22139, Ea=(16.3621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -5.07
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = -5.69
! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C ! Multiplied by reaction path degeneracy 6.0 CF3(45)+C2H6(31)=CHF3(42)+C2H5(32) 4.649286e-04 5.221 3.911
9966. CH3O2(428) + S(161) ⇔ CH3O2(428) + S(200) PDepNetwork #706
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.9-4.1+0.0+2.0
log10(k(10 bar)/[mole,m,s]) -17.6-4.5-0.1+1.9
Chebyshev(coeffs=[[-9.53042,-0.805554,-0.262367,-0.00557451],[18.7319,0.550234,0.111642,-0.0423063],[-0.0139283,0.175481,0.0827409,0.00730135],[-0.0153536,0.0793461,0.0366927,0.00893543],[-0.0408669,-0.00435455,0.0116913,0.0100492],[-0.0383062,-0.0315454,-0.00362352,0.00671414]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #706 ! Flux pairs: S(161), S(200); CH3O2(428), CH3O2(428); CH3O2(428)+S(161)(+M)=CH3O2(428)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.530e+00 -8.056e-01 -2.624e-01 -5.575e-03 / CHEB/ 1.873e+01 5.502e-01 1.116e-01 -4.231e-02 / CHEB/ -1.393e-02 1.755e-01 8.274e-02 7.301e-03 / CHEB/ -1.535e-02 7.935e-02 3.669e-02 8.935e-03 / CHEB/ -4.087e-02 -4.355e-03 1.169e-02 1.005e-02 / CHEB/ -3.831e-02 -3.155e-02 -3.624e-03 6.714e-03 /
10068. HO2(13) + C2H4(30) ⇔ CH2(S)(25) + CH3O2(428) PDepNetwork #65
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.0-19.5-11.0-6.7
log10(k(10 bar)/[mole,m,s]) -44.0-19.5-11.0-6.7
Chebyshev(coeffs=[[-34.323,-0.000740739,-0.000515351,-0.000285916],[35.6464,-0.000395082,-0.000274695,-0.000152241],[0.451735,-0.000116192,-8.06913e-05,-4.46335e-05],[0.098213,-0.000131102,-9.1097e-05,-5.0436e-05],[0.0175155,-0.000123344,-8.5722e-05,-4.74744e-05],[-0.000258841,-7.10988e-05,-4.93997e-05,-2.73469e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 89.91
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = 89.89
! PDep reaction: PDepNetwork #65 ! Flux pairs: C2H4(30), CH3O2(428); HO2(13), CH2(S)(25); HO2(13)+C2H4(30)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.432e+01 -7.407e-04 -5.154e-04 -2.859e-04 / CHEB/ 3.565e+01 -3.951e-04 -2.747e-04 -1.522e-04 / CHEB/ 4.517e-01 -1.162e-04 -8.069e-05 -4.463e-05 / CHEB/ 9.821e-02 -1.311e-04 -9.110e-05 -5.044e-05 / CHEB/ 1.752e-02 -1.233e-04 -8.572e-05 -4.747e-05 / CHEB/ -2.588e-04 -7.110e-05 -4.940e-05 -2.735e-05 /
10070. HO2(13) + C2H4(30) ⇔ OH(2) + CH3CHO(36) PDepNetwork #65
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3-0.7+1.5+2.7
log10(k(10 bar)/[mole,m,s]) -6.7-0.8+1.4+2.7
Chebyshev(coeffs=[[0.643751,-0.484401,-0.196174,-0.0276285],[8.18386,0.431405,0.153807,0.00365127],[0.485402,0.0793662,0.0387515,0.0111814],[0.129794,-0.0353495,-0.00616055,0.00501432],[0.0352472,-0.0267353,-0.0102029,-0.000867945],[0.0119215,-0.00498831,-0.00392768,-0.00175164]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -46.34
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -46.30
! PDep reaction: PDepNetwork #65 ! Flux pairs: C2H4(30), CH3CHO(36); HO2(13), OH(2); HO2(13)+C2H4(30)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.438e-01 -4.844e-01 -1.962e-01 -2.763e-02 / CHEB/ 8.184e+00 4.314e-01 1.538e-01 3.651e-03 / CHEB/ 4.854e-01 7.937e-02 3.875e-02 1.118e-02 / CHEB/ 1.298e-01 -3.535e-02 -6.161e-03 5.014e-03 / CHEB/ 3.525e-02 -2.674e-02 -1.020e-02 -8.679e-04 / CHEB/ 1.192e-02 -4.988e-03 -3.928e-03 -1.752e-03 /
10167. OH(2) + CH2(T)(18) ⇔ O(9) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.3
Arrhenius(A=(0.31763,'m^3/(mol*s)'), n=2.14015, Ea=(10.8516,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_N-3C-u1',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_N-3C-u1""")
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -6.08
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_N-3C-u1 OH(2)+CH2(T)(18)=O(9)+CH3(19) 3.176300e+05 2.140 2.594
10168. H2(10) + CF3(45) ⇔ H(8) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.1+5.8
Arrhenius(A=(0.0258145,'cm^3/(mol*s)'), n=4.22454, Ea=(21.1257,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] family: H_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -0.12
! Template reaction: H_Abstraction ! Flux pairs: H2(10), H(8); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.17123, dn = +|- 0.101858, dEa = +|- 0.554309 kJ/molMatched reaction 3750 CF3-2 + H2-2 <=> CHF3-2 + H-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_1CClH->H_N-5R!H->Cl_N-5BrCF->C_N-5BrF->Br] ! family: H_Abstraction H2(10)+CF3(45)=H(8)+CHF3(42) 2.581450e-02 4.225 5.049
10217. O(9) + CH3(19) ⇔ OH(2) + CH2(T)(18) PDepNetwork #770
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.2+2.2+3.3+4.0
log10(k(10 bar)/[mole,m,s]) -0.2+2.2+3.3+4.0
Chebyshev(coeffs=[[6.38875,-0.00449587,-0.0031216,-0.00172611],[3.50948,0.00404185,0.00280382,0.00154805],[0.373506,0.000314204,0.000219936,0.000123241],[0.129201,-0.000158537,-0.000109751,-6.03883e-05],[0.0414336,-0.000107013,-7.44347e-05,-4.12804e-05],[0.0111579,-4.74378e-05,-3.30447e-05,-1.83706e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 7.79
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = 6.08
! PDep reaction: PDepNetwork #770 ! Flux pairs: CH3(19), CH2(T)(18); O(9), OH(2); O(9)+CH3(19)(+M)=OH(2)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.389e+00 -4.496e-03 -3.122e-03 -1.726e-03 / CHEB/ 3.509e+00 4.042e-03 2.804e-03 1.548e-03 / CHEB/ 3.735e-01 3.142e-04 2.199e-04 1.232e-04 / CHEB/ 1.292e-01 -1.585e-04 -1.098e-04 -6.039e-05 / CHEB/ 4.143e-02 -1.070e-04 -7.443e-05 -4.128e-05 / CHEB/ 1.116e-02 -4.744e-05 -3.304e-05 -1.837e-05 /
4158. CH2Br(969) + S(140) ⇔ CBr(425) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -58.08
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = -52.73
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+S(140)=CBr(425)+2-BTP(1) 9.999990e+11 0.000 0.000
4162. HO2(13) + CH2Br(969) ⇔ O2(4) + CBr(425) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] family: H_Abstraction""")
H298 (kcal/mol) = -51.01
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -47.93
! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); HO2(13), O2(4); ! Matched reaction 3203 CH2Br-2 + HO2-4 <=> CH3Br-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_N-5R!H-u0] ! family: H_Abstraction HO2(13)+CH2Br(969)=O2(4)+CBr(425) 2.000000e+12 0.000 0.000
13699. H(8) + CH2Br(969) ⇔ CBr(425) PDepNetwork #1060
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.6+5.9+5.3
log10(k(10 bar)/[mole,m,s]) +7.8+7.4+6.8+6.3
Chebyshev(coeffs=[[12.5215,1.45486,-0.240469,-0.039488],[-0.895181,0.353308,0.128313,-0.00196389],[-0.449311,0.0934967,0.0479183,0.0115323],[-0.20595,0.01426,0.0114899,0.00611471],[-0.0908433,-0.00107125,0.00116603,0.00178078],[-0.0393953,-0.00179734,-0.000458459,0.000332527]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -100.17
S298 (cal/mol*K) = -32.01
G298 (kcal/mol) = -90.63
! PDep reaction: PDepNetwork #1060 ! Flux pairs: H(8), CBr(425); CH2Br(969), CBr(425); H(8)+CH2Br(969)(+M)=CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.252e+01 1.455e+00 -2.405e-01 -3.949e-02 / CHEB/ -8.952e-01 3.533e-01 1.283e-01 -1.964e-03 / CHEB/ -4.493e-01 9.350e-02 4.792e-02 1.153e-02 / CHEB/ -2.059e-01 1.426e-02 1.149e-02 6.115e-03 / CHEB/ -9.084e-02 -1.071e-03 1.166e-03 1.781e-03 / CHEB/ -3.940e-02 -1.797e-03 -4.585e-04 3.325e-04 /
5138. CH2Br(969) + S(127) ⇔ CBr(425) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -58.65
S298 (cal/mol*K) = -10.19
G298 (kcal/mol) = -55.62
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(127)=CBr(425)+CF3CCH(84) 6.666660e+11 0.000 0.000
5830. CH3(19) + CBr(425) ⇔ CH2Br(969) + CH4(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.2+5.6+6.4
Arrhenius(A=(0.00504292,'cm^3/(mol*s)'), n=4.7148, Ea=(31.7665,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] family: H_Abstraction""")
H298 (kcal/mol) = -4.81
S298 (cal/mol*K) = 2.70
G298 (kcal/mol) = -5.61
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CH3(19), CH4(3); ! Fitted to 50 data points; dA = *|/ 2.06121, dn = +|- 0.0950263, dEa = +|- 0.517129 kJ/molMatched reaction 3364 CH3-2 + CH3Br <=> CH4-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C] ! family: H_Abstraction CH3(19)+CBr(425)=CH2Br(969)+CH4(3) 5.042920e-03 4.715 7.592
6211. CH2Br(969) + CH3CO(34) ⇔ CBr(425) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(999999,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = -54.71
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3CO(34)=CBr(425)+CH2CO(28) 9.999990e+11 0.000 0.000
6212. CH2Br(969) + CH2CHO(35) ⇔ CBr(425) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -62.73
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = -60.83
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2Br(969)+CH2CHO(35)=CBr(425)+CH2CO(28) 9.661000e+09 0.617 0.000
6219. HBR(92) + CH2Br(969) ⇔ BR(90) + CBr(425) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.3+6.4
Arrhenius(A=(3.5e+12,'cm^3/(mol*s)'), n=0, Ea=(1750,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] family: H_Abstraction""")
H298 (kcal/mol) = -12.77
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -9.71
! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); HBR(92), BR(90); ! Matched reaction 3198 CH2Br-2 + BrH <=> CH3Br-2 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_3BrHNO->Br_N-4BrFNS->F_1CNO->C] ! family: H_Abstraction HBR(92)+CH2Br(969)=BR(90)+CBr(425) 3.500000e+12 0.000 1.750
13701. H(8) + CH2Br(969) ⇔ BR(90) + CH3(19) PDepNetwork #1060
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.4+7.1+6.8
log10(k(10 bar)/[mole,m,s]) +7.3+7.2+7.0+6.7
Chebyshev(coeffs=[[13.222,-0.510192,-0.225416,-0.0373041],[-0.305055,0.377921,0.143682,0.00412897],[-0.210467,0.090458,0.0490956,0.0142318],[-0.106408,0.00711768,0.00860531,0.00615004],[-0.0465632,-0.00514931,-0.000987925,0.0012132],[-0.0188353,-0.00342006,-0.0014426,-4.29902e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.97
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -29.21
! PDep reaction: PDepNetwork #1060 ! Flux pairs: CH2Br(969), CH3(19); H(8), BR(90); H(8)+CH2Br(969)(+M)=BR(90)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.322e+01 -5.102e-01 -2.254e-01 -3.730e-02 / CHEB/ -3.051e-01 3.779e-01 1.437e-01 4.129e-03 / CHEB/ -2.105e-01 9.046e-02 4.910e-02 1.423e-02 / CHEB/ -1.064e-01 7.118e-03 8.605e-03 6.150e-03 / CHEB/ -4.656e-02 -5.149e-03 -9.879e-04 1.213e-03 / CHEB/ -1.884e-02 -3.420e-03 -1.443e-03 -4.299e-05 /
7059. CH2Br(969) + CH2OH(33) ⇔ CH2O(20) + CBr(425) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.9+7.2+7.5
Arrhenius(A=(16.4899,'m^3/(mol*s)'), n=1.89829, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7119916452925086, var=1.3846613918678052, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS""")
H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -10.66
G298 (kcal/mol) = -66.92
! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS CH2Br(969)+CH2OH(33)=CH2O(20)+CBr(425) 1.648990e+07 1.898 0.000
7060. CH2Br(969) + CH3O(27) ⇔ CH2O(20) + CBr(425) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -79.18
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -76.70
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3O(27)=CH2O(20)+CBr(425) 7.230000e+13 0.000 0.000
7101. CF3(45) + CBr(425) ⇔ CHF3(42) + CH2Br(969) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.4+5.8+6.6
Arrhenius(A=(1.59599e-05,'cm^3/(mol*s)'), n=5.45577, Ea=(21.8209,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] family: H_Abstraction""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -6.66
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.6869, dn = +|- 0.129855, dEa = +|- 0.706664 kJ/molMatched reaction 3306 CF3-2 + CH3Br <=> CHF3-2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_N-7BrCCl->C_7BrCl->Br] ! family: H_Abstraction CF3(45)+CBr(425)=CHF3(42)+CH2Br(969) 1.595990e-05 5.456 5.215
7186. H2O2(14) + CH2Br(969) ⇔ HO2(13) + CBr(425) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.9+4.5+5.0
Arrhenius(A=(0.00889661,'cm^3/(mol*s)'), n=3.96032, Ea=(-0.625021,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14915, dn = +|- 0.0182645, dEa = +|- 0.0993945 kJ/molMatched reaction 3317 CH2Br-2 + H2O2 <=> CH3Br-2 + HO2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0_N-5R!H->Br] family: H_Abstraction""")
H298 (kcal/mol) = -12.65
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -10.90
! Template reaction: H_Abstraction ! Flux pairs: CH2Br(969), CBr(425); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.14915, dn = +|- 0.0182645, dEa = +|- 0.0993945 kJ/molMatched reaction 3317 CH2Br-2 + H2O2 <=> CH3Br-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0_N-5R!H->Br] ! family: H_Abstraction H2O2(14)+CH2Br(969)=HO2(13)+CBr(425) 8.896610e-03 3.960 -0.149
8302. CH2Br(969) + C2H5(32) ⇔ CBr(425) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.1+7.3
Arrhenius(A=(419.085,'m^3/(mol*s)'), n=1.40572, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17478680106162892, var=0.10975835600589888, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.13
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -61.07
! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+C2H5(32)=CBr(425)+C2H4(30) 4.190850e+08 1.406 0.000
8755. CH2Br(969) + S(427) ⇔ CBr(425) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(52448,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -13.42
G298 (kcal/mol) = -57.89
! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(427)=CBr(425)+S(1838) 5.244800e+10 0.521 0.000
9311. CH2Br(969) + C2H3(29) ⇔ CBr(425) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.7+6.9+7.1
Arrhenius(A=(279.39,'m^3/(mol*s)'), n=1.40572, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17478680106162892, var=0.10975835600589888, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -60.71
! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+C2H3(29)=CBr(425)+C2H2(23) 2.793900e+08 1.406 0.000
9363. HCO(17) + CH2Br(969) ⇔ CO(15) + CBr(425) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+06,'m^3/(mol*s)'), n=-1.15233e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br""")
H298 (kcal/mol) = -84.49
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = -81.21
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CH2Br(969), CBr(425); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_N-5BrClFNO->F_5BrClO->Br HCO(17)+CH2Br(969)=CO(15)+CBr(425) 5.000000e+12 -0.000 0.000
9883. O(9) + CBr(425) ⇔ OH(2) + CH2Br(969) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.0+6.5
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.33, Ea=(4210,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] family: H_Abstraction""")
H298 (kcal/mol) = -2.64
S298 (cal/mol*K) = 10.06
G298 (kcal/mol) = -5.63
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); O(9), OH(2); ! Matched reaction 3197 O + CH3Br <=> HO-2 + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_4BrF->Br] ! family: H_Abstraction O(9)+CBr(425)=OH(2)+CH2Br(969) 1.700000e+05 2.330 4.210
10148. OH(2) + CBr(425) ⇔ H2O(5) + CH2Br(969) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.1+7.5
Arrhenius(A=(693.013,'cm^3/(mol*s)'), n=3.22239, Ea=(0.217169,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] family: H_Abstraction""")
H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = -20.30
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); OH(2), H2O(5); ! Fitted to 50 data points; dA = *|/ 1.0659, dn = +|- 0.00838502, dEa = +|- 0.045631 kJ/molMatched reaction 3339 HO + CH3Br <=> H2O + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N] ! family: H_Abstraction OH(2)+CBr(425)=H2O(5)+CH2Br(969) 6.930130e+02 3.222 0.052
10260. H(8) + CBr(425) ⇔ H2(10) + CH2Br(969) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.3+6.5+7.1
Arrhenius(A=(504.547,'cm^3/(mol*s)'), n=3.39884, Ea=(29.7585,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_N-3HNO->O_N-4BrFNS->F_N-4BrNS->N_1CNO->C_4BrS->Br] family: H_Abstraction""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 8.41
G298 (kcal/mol) = -6.54
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); H(8), H2(10); ! Fitted to 50 data points; dA = *|/ 2.17896, dn = +|- 0.102325, dEa = +|- 0.556848 kJ/molMatched reaction 3311 H + CH3Br <=> H2 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_N-3HNO->O_N-4BrFNS->F_N-4BrNS->N_1CNO->C_4BrS->Br] ! family: H_Abstraction H(8)+CBr(425)=H2(10)+CH2Br(969) 5.045470e+02 3.399 7.112
10487. OH(2) + CF3(45) ⇔ O(9) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.1+5.8
Arrhenius(A=(0.00227849,'cm^3/(mol*s)'), n=4.51125, Ea=(15.5942,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] family: H_Abstraction""")
H298 (kcal/mol) = -3.01
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -1.02
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); OH(2), O(9); ! Fitted to 50 data points; dA = *|/ 2.2024, dn = +|- 0.103731, dEa = +|- 0.564501 kJ/molMatched reaction 3530 CF3-2 + HO-4 <=> CHF3-2 + O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_N-3HNO-u1_N-1CNO->O_N-3HNO->N_N-4BrFNS->N_N-4BrF->Br_Ext-1CN-R_N-5R!H->C_N-5BrClFINOPSSi->O_Ext-1CN-R] ! family: H_Abstraction OH(2)+CF3(45)=O(9)+CHF3(42) 2.278490e-03 4.511 3.727
10488. CH2(T)(18) + CBr(425) ⇔ CH2Br(969) + CH3(19) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.3+7.8+8.2
Arrhenius(A=(0.0121066,'m^3/(mol*s)'), n=3.06941, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0380488558738787, var=16.529552910258243, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C',), comment="""Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C""")
H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -11.72
! Template reaction: Br_Abstraction ! Flux pairs: CH2(T)(18), CH2Br(969); CBr(425), CH3(19); ! Estimated from node Root_N-1R->H_N-3R->H_1BrCClFINOPSSi->C_N-3BrCClO-u1_3BrCClO->C CH2(T)(18)+CBr(425)=CH2Br(969)+CH3(19) 1.210660e+04 3.069 0.000 DUPLICATE
10490. CH2(T)(18) + CBr(425) ⇔ CH2Br(969) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+5.9+6.7
Arrhenius(A=(5.04291e-09,'m^3/(mol*s)'), n=4.7148, Ea=(22.6411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = 4.32
G298 (kcal/mol) = -11.72
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_4BrCFNO->Br_1CO->C ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+CBr(425)=CH2Br(969)+CH3(19) 5.042910e-03 4.715 5.411 DUPLICATE
10496. CH2Br(969) + CH2O(20) ⇔ HCO(17) + CBr(425) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+5.1+5.8
Arrhenius(A=(0.00021424,'cm^3/(mol*s)'), n=4.78244, Ea=(11.2219,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] family: H_Abstraction""")
H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -10.89
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CH2Br(969), CBr(425); ! Fitted to 50 data points; dA = *|/ 1.88805, dn = +|- 0.083498, dEa = +|- 0.454393 kJ/molMatched reaction 3395 CH2Br-2 + CH2O <=> CH3Br-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O] ! family: H_Abstraction CH2Br(969)+CH2O(20)=HCO(17)+CBr(425) 2.142400e-04 4.782 2.682
10504. CH2(T)(18) + S(559) ⇔ CH2Br(969) + CH2CO(28) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -65.62
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = -66.70
! Template reaction: Disproportionation-Y ! Flux pairs: S(559), CH2CO(28); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(559)=CH2Br(969)+CH2CO(28) 1.916180e+15 -0.546 0.000
10505. CBr(425) + HCCO(21) ⇔ CH2Br(969) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.9+5.1+5.8
Arrhenius(A=(1.35881e-09,'m^3/(mol*s)'), n=4.62338, Ea=(21.7834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = 5.80
G298 (kcal/mol) = -7.88
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(425)+HCCO(21)=CH2Br(969)+CH2CO(28) 1.358811e-03 4.623 5.206
10510. CHF3(42) + C2H3(29) ⇔ CF3(45) + C2H4(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.1+5.3+6.1
Arrhenius(A=(8.0514e-05,'cm^3/(mol*s)'), n=5.03692, Ea=(16.9008,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.13444, dn = +|- 0.0996126, dEa = +|- 0.542088 kJ/molMatched reaction 3475 C2H3 + CHF3 <=> C2H4 + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C] family: H_Abstraction""")
H298 (kcal/mol) = -4.62
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -3.96
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 2.13444, dn = +|- 0.0996126, dEa = +|- 0.542088 kJ/molMatched reaction 3475 C2H3 + CHF3 <=> C2H4 + CF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_N-7BrCClO->O_7BrCCl->C] ! family: H_Abstraction CHF3(42)+C2H3(29)=CF3(45)+C2H4(30) 8.051400e-05 5.037 4.039
10514. CBr(425) + C2H3(29) ⇔ CH2Br(969) + C2H4(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.3+6.0
Arrhenius(A=(0.00135881,'cm^3/(mol*s)'), n=4.62338, Ea=(15.0779,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.699, dn = +|- 0.0696366, dEa = +|- 0.37896 kJ/molMatched reaction 3421 C2H3 + CH3Br <=> C2H4 + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C] family: H_Abstraction""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -10.62
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CBr(425), CH2Br(969); ! Fitted to 50 data points; dA = *|/ 1.699, dn = +|- 0.0696366, dEa = +|- 0.37896 kJ/molMatched reaction 3421 C2H3 + CH3Br <=> C2H4 + CH2Br in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CBr(425)+C2H3(29)=CH2Br(969)+C2H4(30) 1.358810e-03 4.623 3.604
10516. CH2Br(969) + C2H6(31) ⇔ CBr(425) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.5+5.0+5.9
Arrhenius(A=(0.00120598,'cm^3/(mol*s)'), n=4.79032, Ea=(36.5156,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] family: H_Abstraction""")
H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = 0.97
! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CH2Br(969), CBr(425); ! Fitted to 50 data points; dA = *|/ 2.06602, dn = +|- 0.0953326, dEa = +|- 0.518796 kJ/molMatched reaction 3381 CH2Br-2 + C2H6 <=> CH3Br-2 + C2H5 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C] ! family: H_Abstraction CH2Br(969)+C2H6(31)=CBr(425)+C2H5(32) 1.205980e-03 4.790 8.727
10520. CH2(T)(18) + S(143) ⇔ CH2Br(969) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+7.9+7.9+7.8
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -77.10
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -77.83
! Template reaction: Disproportionation-Y ! Flux pairs: S(143), 2-BTP(1); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(143)=CH2Br(969)+2-BTP(1) 3.832360e+15 -0.546 0.000
10521. CH2(T)(18) + S(144) ⇔ CH2Br(969) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -70.23
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -70.21
! Template reaction: Disproportionation-Y ! Flux pairs: S(144), 2-BTP(1); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(144)=CH2Br(969)+2-BTP(1) 1.916180e+15 -0.546 0.000
10523. CBr(425) + S(130) ⇔ CH2Br(969) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.2+5.3+6.0
Arrhenius(A=(1.35881e-09,'m^3/(mol*s)'), n=4.62338, Ea=(15.1257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N-Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -11.30
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_N-5BrCO->O_N- ! Sp-5BrBrBrCCCHN=1BrBrBrBrCCCCHHNN_5BrC->Br ! Multiplied by reaction path degeneracy 3.0 CBr(425)+S(130)=CH2Br(969)+2-BTP(1) 1.358811e-03 4.623 3.615
10526. BrO2(145) + CH2(T)(18) ⇔ O2(4) + CH2Br(969) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.6+7.6
Arrhenius(A=(1.17038e+07,'m^3/(mol*s)'), n=0.152564, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20803853506074263, var=3.326114430074154, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br',), comment="""Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br""")
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -79.94
! Template reaction: Br_Abstraction ! Flux pairs: CH2(T)(18), CH2Br(969); BrO2(145), O2(4); ! Estimated from node Root_N-1R->H_N-3R->H_N-1BrCClFINOPSSi->C_1BrClO-u0_N-1BrClO->Br BrO2(145)+CH2(T)(18)=O2(4)+CH2Br(969) 1.170380e+13 0.153 0.000
10532. CH2(T)(18) + S(130) ⇔ CH2Br(969) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -71.17
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = -71.63
! Template reaction: Disproportionation-Y ! Flux pairs: S(130), CF3CCH(84); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(130)=CH2Br(969)+CF3CCH(84) 1.916180e+15 -0.546 0.000
10544. CH2(T)(18) + S(1620) ⇔ CH2Br(969) + S(1900) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -71.52
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -71.12
! Template reaction: Disproportionation-Y ! Flux pairs: S(1620), S(1900); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(1620)=CH2Br(969)+S(1900) 1.916180e+15 -0.546 0.000
10548. CH2Br(969) ⇔ BR(90) + CH2(T)(18) PDepNetwork #781
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.4-4.2+1.2+3.8
log10(k(10 bar)/[mole,m,s]) -21.3-4.0+1.6+4.3
Chebyshev(coeffs=[[-19.5175,0.567149,-0.16842,0.0171853],[25.0713,0.466666,-0.0515644,-0.0241197],[-0.28479,0.166834,0.0134093,-0.0126869],[-0.132043,0.0628257,0.0129459,-0.00263929],[-0.0587208,0.0234565,0.00712007,0.00026244],[-0.0260225,0.00867243,0.00326543,0.000597361]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 80.63
S298 (cal/mol*K) = 25.13
G298 (kcal/mol) = 73.14
! PDep reaction: PDepNetwork #781 ! Flux pairs: CH2Br(969), BR(90); CH2Br(969), CH2(T)(18); CH2Br(969)(+M)=BR(90)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.952e+01 5.671e-01 -1.684e-01 1.719e-02 / CHEB/ 2.507e+01 4.667e-01 -5.156e-02 -2.412e-02 / CHEB/ -2.848e-01 1.668e-01 1.341e-02 -1.269e-02 / CHEB/ -1.320e-01 6.283e-02 1.295e-02 -2.639e-03 / CHEB/ -5.872e-02 2.346e-02 7.120e-03 2.624e-04 / CHEB/ -2.602e-02 8.672e-03 3.265e-03 5.974e-04 /
10559. O2(4) + CH2Br(969) ⇔ BrO2(145) + CH2(S)(25) PDepNetwork #792
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.2-15.2-8.5-5.2
log10(k(10 bar)/[mole,m,s]) -36.2-15.2-8.5-5.2
Chebyshev(coeffs=[[-27.5535,-0.000275732,-0.000191902,-0.000106529],[30.6732,0.000163291,0.000113635,6.30719e-05],[-0.193899,6.64592e-06,4.62826e-06,2.57189e-06],[-0.0958984,-1.92175e-05,-1.3374e-05,-7.42338e-06],[-0.0405663,-1.70989e-05,-1.19006e-05,-6.60643e-06],[-0.016234,-9.01009e-06,-6.27117e-06,-3.48164e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 88.98
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = 89.35
! PDep reaction: PDepNetwork #792 ! Flux pairs: CH2Br(969), CH2(S)(25); O2(4), BrO2(145); O2(4)+CH2Br(969)(+M)=BrO2(145)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.755e+01 -2.757e-04 -1.919e-04 -1.065e-04 / CHEB/ 3.067e+01 1.633e-04 1.136e-04 6.307e-05 / CHEB/ -1.939e-01 6.646e-06 4.628e-06 2.572e-06 / CHEB/ -9.590e-02 -1.922e-05 -1.337e-05 -7.423e-06 / CHEB/ -4.057e-02 -1.710e-05 -1.190e-05 -6.606e-06 / CHEB/ -1.623e-02 -9.010e-06 -6.271e-06 -3.482e-06 /
10583. S(1838) ⇔ CH2(T)(18) + S(164) PDepNetwork #669
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -57.1-19.6-8.0-2.8
log10(k(10 bar)/[mole,m,s]) -56.1-18.6-7.1-1.9
Chebyshev(coeffs=[[-52.2922,1.95336,-0.0303707,-0.0149983],[53.6872,-0.038432,-0.0235614,-0.0102462],[-0.487893,-0.0223649,-0.0139355,-0.00628537],[-0.599569,-0.00282825,-0.00212584,-0.0013159],[-0.299234,0.0167787,0.0101396,0.00426817],[-0.0592276,0.0213274,0.012851,0.00537367]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 158.95
S298 (cal/mol*K) = 50.13
G298 (kcal/mol) = 144.02
! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(T)(18); S(1838), S(164); S(1838)(+M)=CH2(T)(18)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.229e+01 1.953e+00 -3.037e-02 -1.500e-02 / CHEB/ 5.369e+01 -3.843e-02 -2.356e-02 -1.025e-02 / CHEB/ -4.879e-01 -2.236e-02 -1.394e-02 -6.285e-03 / CHEB/ -5.996e-01 -2.828e-03 -2.126e-03 -1.316e-03 / CHEB/ -2.992e-01 1.678e-02 1.014e-02 4.268e-03 / CHEB/ -5.923e-02 2.133e-02 1.285e-02 5.374e-03 /
10584. S(1838) ⇔ CH2(T)(18) + 2-BTP(1) PDepNetwork #669
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.0-10.6-5.3-3.1
log10(k(10 bar)/[mole,m,s]) -30.9-9.9-4.4-2.1
Chebyshev(coeffs=[[-29.8348,0.946516,-0.231095,0.00188975],[30.1646,0.848338,0.0627679,-0.0540953],[-1.58497,0.170222,0.0841432,-0.00395981],[-0.587385,-0.0591143,0.0135054,0.0126892],[-0.168731,-0.0620598,-0.0155203,0.00676453],[-0.0180837,-0.0270259,-0.0158212,-0.00202396]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.81
S298 (cal/mol*K) = 37.93
G298 (kcal/mol) = 91.51
! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), CH2(T)(18); S(1838), 2-BTP(1); S(1838)(+M)=CH2(T)(18)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.983e+01 9.465e-01 -2.311e-01 1.890e-03 / CHEB/ 3.016e+01 8.483e-01 6.277e-02 -5.410e-02 / CHEB/ -1.585e+00 1.702e-01 8.414e-02 -3.960e-03 / CHEB/ -5.874e-01 -5.911e-02 1.351e-02 1.269e-02 / CHEB/ -1.687e-01 -6.206e-02 -1.552e-02 6.765e-03 / CHEB/ -1.808e-02 -2.703e-02 -1.582e-02 -2.024e-03 /
10657. CF3O2(820) + 2-BTP(1) ⇔ CF3O2(820) + S(164) PDepNetwork #518
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.1-3.6+0.4+2.3
log10(k(10 bar)/[mole,m,s]) -16.3-3.8+0.3+2.3
Chebyshev(coeffs=[[-8.65624,-0.297901,-0.167985,-0.0604994],[18.2439,0.175612,0.0868342,0.0196919],[-0.0659792,0.00789589,0.0125793,0.0118128],[-0.0417247,0.0560278,0.0288214,0.007935],[-0.0261167,0.0378414,0.0208457,0.00685205],[-0.0279075,-0.000870497,0.00109462,0.00195897]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(164); CF3O2(820), CF3O2(820); CF3O2(820)+2-BTP(1)(+M)=CF3O2(820)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.656e+00 -2.979e-01 -1.680e-01 -6.050e-02 / CHEB/ 1.824e+01 1.756e-01 8.683e-02 1.969e-02 / CHEB/ -6.598e-02 7.896e-03 1.258e-02 1.181e-02 / CHEB/ -4.172e-02 5.603e-02 2.882e-02 7.935e-03 / CHEB/ -2.612e-02 3.784e-02 2.085e-02 6.852e-03 / CHEB/ -2.791e-02 -8.705e-04 1.095e-03 1.959e-03 /
10656. CF3O2(820) + 2-BTP(1) ⇔ S(1508) PDepNetwork #518
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+4.0+4.2+4.1
log10(k(10 bar)/[mole,m,s]) +3.0+4.4+4.8+4.9
Chebyshev(coeffs=[[8.84577,0.719645,-0.165392,0.00825976],[1.22768,0.841055,-0.0800322,-0.0413294],[-0.0713293,0.235191,0.0782516,-0.0296543],[-0.0752654,0.0616684,0.0546151,0.00220094],[-0.0644969,0.0327341,0.0190201,0.00806473],[-0.0275471,-0.00251402,0.00903791,0.00661989]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -17.53
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = -9.35
! PDep reaction: PDepNetwork #518 ! Flux pairs: CF3O2(820), S(1508); 2-BTP(1), S(1508); CF3O2(820)+2-BTP(1)(+M)=S(1508)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.846e+00 7.196e-01 -1.654e-01 8.260e-03 / CHEB/ 1.228e+00 8.411e-01 -8.003e-02 -4.133e-02 / CHEB/ -7.133e-02 2.352e-01 7.825e-02 -2.965e-02 / CHEB/ -7.527e-02 6.167e-02 5.462e-02 2.201e-03 / CHEB/ -6.450e-02 3.273e-02 1.902e-02 8.065e-03 / CHEB/ -2.755e-02 -2.514e-03 9.038e-03 6.620e-03 /
10680. S(1508) ⇔ CF3O2(820) + S(164) PDepNetwork #802
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.9-1.1+3.6+5.6
log10(k(10 bar)/[mole,m,s]) -16.1-0.2+4.5+6.5
Chebyshev(coeffs=[[-15.1432,1.68366,-0.177193,-0.0626907],[22.5968,0.163453,0.0794071,0.0165517],[-0.361879,0.0097655,0.0128425,0.0110767],[-0.303276,0.061824,0.0309388,0.00761587],[-0.189907,0.0426799,0.0227711,0.00678436],[-0.0632952,0.00124865,0.00234035,0.0024242]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 73.68
S298 (cal/mol*K) = 39.66
G298 (kcal/mol) = 61.86
! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O2(820); S(1508), S(164); S(1508)(+M)=CF3O2(820)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.514e+01 1.684e+00 -1.772e-01 -6.269e-02 / CHEB/ 2.260e+01 1.635e-01 7.941e-02 1.655e-02 / CHEB/ -3.619e-01 9.766e-03 1.284e-02 1.108e-02 / CHEB/ -3.033e-01 6.182e-02 3.094e-02 7.616e-03 / CHEB/ -1.899e-01 4.268e-02 2.277e-02 6.784e-03 / CHEB/ -6.330e-02 1.249e-03 2.340e-03 2.424e-03 /
10710. CH2CO(28) + CH3CHO(36) ⇔ CH2CHO(35) + CH2CHO(35) PDepNetwork #355
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.6-14.7-8.1-4.7
log10(k(10 bar)/[mole,m,s]) -33.6-14.7-8.1-4.7
Chebyshev(coeffs=[[-24.6252,-0.00101638,-0.000707058,-0.000392218],[27.3721,-0.000597726,-0.000415663,-0.000230434],[0.506997,5.66476e-05,3.94341e-05,2.18989e-05],[0.118789,0.000136412,9.48783e-05,5.26136e-05],[0.00250963,8.58584e-06,5.97908e-06,3.32238e-06],[-0.022509,1.05423e-05,7.33843e-06,4.07488e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.43
S298 (cal/mol*K) = 0.54
G298 (kcal/mol) = 57.27
! PDep reaction: PDepNetwork #355 ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2CO(28), CH2CHO(35); CH2CO(28)+CH3CHO(36)(+M)=CH2CHO(35)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.463e+01 -1.016e-03 -7.071e-04 -3.922e-04 / CHEB/ 2.737e+01 -5.977e-04 -4.157e-04 -2.304e-04 / CHEB/ 5.070e-01 5.665e-05 3.943e-05 2.190e-05 / CHEB/ 1.188e-01 1.364e-04 9.488e-05 5.261e-05 / CHEB/ 2.510e-03 8.586e-06 5.979e-06 3.322e-06 / CHEB/ -2.251e-02 1.054e-05 7.338e-06 4.075e-06 /
3187. O2(4) + CF3(45) ⇔ O(9) + CF3O(48) PDepNetwork #454
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.6+2.3+4.0+4.9
log10(k(10 bar)/[mole,m,s]) -2.7+2.3+4.0+4.9
Chebyshev(coeffs=[[4.12286,-0.0596065,-0.0395699,-0.0202396],[7.15446,0.0580179,0.0380599,0.0190394],[0.164922,0.00535061,0.00389723,0.00231624],[0.0375761,-0.00438923,-0.00281681,-0.00134892],[0.00136003,-0.00282748,-0.00191445,-0.00101392],[-0.00566984,-0.000495748,-0.00037683,-0.000237573]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = 21.60
! PDep reaction: PDepNetwork #454 ! Flux pairs: CF3(45), CF3O(48); O2(4), O(9); O2(4)+CF3(45)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.123e+00 -5.961e-02 -3.957e-02 -2.024e-02 / CHEB/ 7.154e+00 5.802e-02 3.806e-02 1.904e-02 / CHEB/ 1.649e-01 5.351e-03 3.897e-03 2.316e-03 / CHEB/ 3.758e-02 -4.389e-03 -2.817e-03 -1.349e-03 / CHEB/ 1.360e-03 -2.827e-03 -1.914e-03 -1.014e-03 / CHEB/ -5.670e-03 -4.957e-04 -3.768e-04 -2.376e-04 /
4315. CF3O2(820) ⇔ O(9) + CF3O(48) PDepNetwork #512
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.3-0.5+3.5+5.5
log10(k(10 bar)/[mole,m,s]) -12.3+0.5+4.5+6.5
Chebyshev(coeffs=[[-11.8608,1.93558,-0.0427153,-0.0218003],[18.8712,0.0582659,0.0381189,0.0189706],[-0.296009,0.00826412,0.00579645,0.00325448],[-0.0808308,-0.00343267,-0.00214824,-0.000975659],[0.00348334,-0.00321814,-0.00214779,-0.00110877],[0.0211834,-0.000971216,-0.000692501,-0.000398922]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 61.07
S298 (cal/mol*K) = 32.43
G298 (kcal/mol) = 51.40
! PDep reaction: PDepNetwork #512 ! Flux pairs: CF3O2(820), O(9); CF3O2(820), CF3O(48); CF3O2(820)(+M)=O(9)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.186e+01 1.936e+00 -4.272e-02 -2.180e-02 / CHEB/ 1.887e+01 5.827e-02 3.812e-02 1.897e-02 / CHEB/ -2.960e-01 8.264e-03 5.796e-03 3.254e-03 / CHEB/ -8.083e-02 -3.433e-03 -2.148e-03 -9.757e-04 / CHEB/ 3.483e-03 -3.218e-03 -2.148e-03 -1.109e-03 / CHEB/ 2.118e-02 -9.712e-04 -6.925e-04 -3.989e-04 /
10662. CF3O2(820) + 2-BTP(1) ⇔ CF3O(48) + S(161) PDepNetwork #518
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.3+4.2+5.0+5.4
log10(k(10 bar)/[mole,m,s]) +1.4+3.8+4.7+5.3
Chebyshev(coeffs=[[8.34012,-1.14008,-0.194808,0.00700455],[2.97072,0.835796,-0.037497,-0.0538496],[0.154527,0.138672,0.103418,-0.0158515],[0.0772136,0.0397,0.0441207,0.0127582],[0.0394791,0.0417121,0.0116651,0.00717812],[-0.0145956,0.000643977,0.0071439,0.00474339]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -25.11
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -24.62
! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(161); CF3O2(820), CF3O(48); CF3O2(820)+2-BTP(1)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.340e+00 -1.140e+00 -1.948e-01 7.005e-03 / CHEB/ 2.971e+00 8.358e-01 -3.750e-02 -5.385e-02 / CHEB/ 1.545e-01 1.387e-01 1.034e-01 -1.585e-02 / CHEB/ 7.721e-02 3.970e-02 4.412e-02 1.276e-02 / CHEB/ 3.948e-02 4.171e-02 1.167e-02 7.178e-03 / CHEB/ -1.460e-02 6.440e-04 7.144e-03 4.743e-03 /
10667. CF3O2(820) + 2-BTP(1) ⇔ CF3O(48) + S(200) PDepNetwork #518
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.6+0.5+3.3+4.6
log10(k(10 bar)/[mole,m,s]) -7.9+0.2+3.1+4.6
Chebyshev(coeffs=[[-0.704575,-0.492175,-0.233128,-0.0514832],[11.9604,0.327216,0.119786,-0.00343307],[0.130438,0.0270148,0.0333682,0.0213433],[0.052573,0.0631714,0.0284605,0.00635633],[0.00844949,0.0439594,0.0212687,0.00449409],[-0.0222059,-0.00211976,0.00267759,0.00398977]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 32.56
S298 (cal/mol*K) = 8.66
G298 (kcal/mol) = 29.98
! PDep reaction: PDepNetwork #518 ! Flux pairs: 2-BTP(1), S(200); CF3O2(820), CF3O(48); CF3O2(820)+2-BTP(1)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.046e-01 -4.922e-01 -2.331e-01 -5.148e-02 / CHEB/ 1.196e+01 3.272e-01 1.198e-01 -3.433e-03 / CHEB/ 1.304e-01 2.701e-02 3.337e-02 2.134e-02 / CHEB/ 5.257e-02 6.317e-02 2.846e-02 6.356e-03 / CHEB/ 8.449e-03 4.396e-02 2.127e-02 4.494e-03 / CHEB/ -2.221e-02 -2.120e-03 2.678e-03 3.990e-03 /
10685. S(1508) ⇔ CF3O(48) + S(161) PDepNetwork #802
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+8.9+9.4+9.4
log10(k(10 bar)/[mole,m,s]) +5.8+9.1+10.0+10.2
Chebyshev(coeffs=[[5.77267,0.561423,-0.11696,2.55279e-05],[4.14165,0.826925,-0.118575,-0.0228113],[-0.406763,0.353877,0.0264774,-0.0312812],[-0.184226,0.0986281,0.0568496,-0.0112374],[-0.0862914,0.0212903,0.0323397,0.00408988],[-0.0339696,-0.00848962,0.0144522,0.00743732]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = 25.82
G298 (kcal/mol) = -15.27
! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O(48); S(1508), S(161); S(1508)(+M)=CF3O(48)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.773e+00 5.614e-01 -1.170e-01 2.553e-05 / CHEB/ 4.142e+00 8.269e-01 -1.186e-01 -2.281e-02 / CHEB/ -4.068e-01 3.539e-01 2.648e-02 -3.128e-02 / CHEB/ -1.842e-01 9.863e-02 5.685e-02 -1.124e-02 / CHEB/ -8.629e-02 2.129e-02 3.234e-02 4.090e-03 / CHEB/ -3.397e-02 -8.490e-03 1.445e-02 7.437e-03 /
10690. S(1508) ⇔ CF3O(48) + S(200) PDepNetwork #802
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.5+3.6+6.8+8.1
log10(k(10 bar)/[mole,m,s]) -6.9+4.3+7.6+9.0
Chebyshev(coeffs=[[-6.46351,1.46474,-0.248478,-0.0507325],[15.8477,0.310871,0.108041,-0.00832848],[-0.295086,0.040853,0.0364844,0.0181571],[-0.224404,0.0762027,0.0319683,0.00464952],[-0.148363,0.0506078,0.0230427,0.00371011],[-0.0517173,-0.000536273,0.00410089,0.00466222]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = 36.12
G298 (kcal/mol) = 39.33
! PDep reaction: PDepNetwork #802 ! Flux pairs: S(1508), CF3O(48); S(1508), S(200); S(1508)(+M)=CF3O(48)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.464e+00 1.465e+00 -2.485e-01 -5.073e-02 / CHEB/ 1.585e+01 3.109e-01 1.080e-01 -8.328e-03 / CHEB/ -2.951e-01 4.085e-02 3.648e-02 1.816e-02 / CHEB/ -2.244e-01 7.620e-02 3.197e-02 4.650e-03 / CHEB/ -1.484e-01 5.061e-02 2.304e-02 3.710e-03 / CHEB/ -5.172e-02 -5.363e-04 4.101e-03 4.662e-03 /
10810. CF3O(48) ⇔ O(9) + CF3(45) PDepNetwork #804
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.5-7.0-0.1+3.0
log10(k(10 bar)/[mole,m,s]) -28.5-6.8+0.1+3.5
Chebyshev(coeffs=[[-25.8918,0.293367,-0.0608387,0.00588061],[31.2398,0.463289,-0.0732848,-0.00106164],[-0.322877,0.260466,-0.0142096,-0.00806807],[-0.193733,0.111854,0.0105809,-0.00459463],[-0.0983445,0.0370203,0.0111721,-0.00012889],[-0.0468583,0.00857359,0.00553297,0.00136701]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 98.74
S298 (cal/mol*K) = 32.01
G298 (kcal/mol) = 89.20
! PDep reaction: PDepNetwork #804 ! Flux pairs: CF3O(48), O(9); CF3O(48), CF3(45); CF3O(48)(+M)=O(9)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.589e+01 2.934e-01 -6.084e-02 5.881e-03 / CHEB/ 3.124e+01 4.633e-01 -7.328e-02 -1.062e-03 / CHEB/ -3.229e-01 2.605e-01 -1.421e-02 -8.068e-03 / CHEB/ -1.937e-01 1.119e-01 1.058e-02 -4.595e-03 / CHEB/ -9.834e-02 3.702e-02 1.117e-02 -1.289e-04 / CHEB/ -4.686e-02 8.574e-03 5.533e-03 1.367e-03 /
10819. O2(4) + CF3O(48) ⇔ O(9) + CF3O2(820) PDepNetwork #811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.2-6.1-1.6+0.7
log10(k(10 bar)/[mole,m,s]) -19.2-6.1-1.6+0.7
Chebyshev(coeffs=[[-11.314,-5.02669e-06,-3.49894e-06,-1.94281e-06],[19.1722,-1.8546e-06,-1.29093e-06,-7.16796e-07],[0.162585,5.61626e-07,3.90932e-07,2.17066e-07],[0.0485113,1.16307e-06,8.09579e-07,4.49521e-07],[0.0169982,3.17746e-07,2.21174e-07,1.22807e-07],[0.00633498,-3.03555e-07,-2.11296e-07,-1.17323e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 58.07
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = 59.40
! PDep reaction: PDepNetwork #811 ! Flux pairs: CF3O(48), CF3O2(820); O2(4), O(9); O2(4)+CF3O(48)(+M)=O(9)+CF3O2(820)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.131e+01 -5.027e-06 -3.499e-06 -1.943e-06 / CHEB/ 1.917e+01 -1.855e-06 -1.291e-06 -7.168e-07 / CHEB/ 1.626e-01 5.616e-07 3.909e-07 2.171e-07 / CHEB/ 4.851e-02 1.163e-06 8.096e-07 4.495e-07 / CHEB/ 1.700e-02 3.177e-07 2.212e-07 1.228e-07 / CHEB/ 6.335e-03 -3.036e-07 -2.113e-07 -1.173e-07 /
8320. HO2(13) + CF2(43) ⇔ OH(2) + CF2O(49) halocarbene_recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.6+6.7
Arrhenius(A=(128827,'m^3/(mol*s)'), n=0.469398, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.009898522871762284, var=0.3372166703721302, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R""")
H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -91.11
! Template reaction: halocarbene_recombination ! Flux pairs: CF2(43), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R HO2(13)+CF2(43)=OH(2)+CF2O(49) 1.288270e+11 0.469 0.000
260. F(37) + H(8) ⇔ HF(38) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.3+3.8+3.4
log10(k(10 bar)/[mole,m,s]) +6.2+5.3+4.8+4.4
ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82
G298 (kcal/mol) = -129.01
! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(8), HF(38); F(37)+H(8)+M=HF(38)+M 1.700e+21 -2.000 0.000 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/9.00/ CF2O(49)/5.00/ CO2(16)/2.00/ CO(15)/1.50/ H2(10)/2.00/
265. CF3(45) ⇔ F(37) + CF2(43) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-3.1+1.9+4.0
log10(k(10 bar)/[mole,m,s]) -21.0-3.0+2.7+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})
H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19
G298 (kcal/mol) = 75.82
! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH4(3)/2.00/ C2H6(31)/3.00/ HF(38)/2.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ H2O(5)/6.00/ CF2O(49)/5.00/ CO2(16)/2.00/ Ar(11)/0.70/ CO(15)/1.50/ H2(10)/2.00/ LOW/ 5.000e+15 0.000 59.660 /
267. CF3O(48) ⇔ F(37) + CF2O(49) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+7.0+7.8+8.1
log10(k(10 bar)/[mole,m,s]) +4.6+8.0+8.8+9.1
ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02
G298 (kcal/mol) = 16.67
! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700
2079. S(125) ⇔ F(37) + S(129) PDepNetwork #458
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.4-12.0-3.4+0.5
log10(k(10 bar)/[mole,m,s]) -38.4-11.1-2.4+1.5
Chebyshev(coeffs=[[-35.8599,1.98982,-0.00688839,-0.00364836],[39.4009,-0.0161237,-0.0108988,-0.00575819],[-0.28161,-0.00653622,-0.0043878,-0.00229011],[-0.307468,0.00224886,0.0015478,0.000843358],[-0.176941,0.00619539,0.00417313,0.00219123],[-0.0728446,0.00548935,0.00364693,0.00186798]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 34.44
G298 (kcal/mol) = 108.50
! PDep reaction: PDepNetwork #458 ! Flux pairs: S(125), F(37); S(125), S(129); S(125)(+M)=F(37)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.586e+01 1.990e+00 -6.888e-03 -3.648e-03 / CHEB/ 3.940e+01 -1.612e-02 -1.090e-02 -5.758e-03 / CHEB/ -2.816e-01 -6.536e-03 -4.388e-03 -2.290e-03 / CHEB/ -3.075e-01 2.249e-03 1.548e-03 8.434e-04 / CHEB/ -1.769e-01 6.195e-03 4.173e-03 2.191e-03 / CHEB/ -7.284e-02 5.489e-03 3.647e-03 1.868e-03 /
5649. F(37) + S(140) ⇔ HF(38) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-1.88843e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -94.02
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -91.11
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 F(37)+S(140)=HF(38)+2-BTP(1) 6.000000e+13 -0.000 0.000
5655. F(37) + HO2(13) ⇔ O2(4) + HF(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+8.0+8.0+8.1
Arrhenius(A=(2.89e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] family: H_Abstraction""")
H298 (kcal/mol) = -86.95
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -86.31
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HO2(13), O2(4); ! Matched reaction 3101 HO2-4 + F <=> O2-2 + FH in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_N-4R!H-u0] ! family: H_Abstraction F(37)+HO2(13)=O2(4)+HF(38) 2.890000e+12 0.500 0.000
6700. F(37) + CH4(3) ⇔ HF(38) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+8.2+8.3+8.4
Arrhenius(A=(5.9e+12,'cm^3/(mol*s)'), n=0.5, Ea=(450,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] family: H_Abstraction""")
H298 (kcal/mol) = -31.13
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -32.77
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH4(3), CH3(19); ! Matched reaction 3114 CH4 + F <=> CH3 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F] ! family: H_Abstraction F(37)+CH4(3)=HF(38)+CH3(19) 5.900000e+12 0.500 0.450
6710. F(37) + S(127) ⇔ HF(38) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] family: Disproportionation""")
H298 (kcal/mol) = -94.59
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -94.00
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); F(37), HF(38); ! Matched reaction 175 C3H2F3 + F <=> C3HF3 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN] ! family: Disproportionation F(37)+S(127)=HF(38)+CF3CCH(84) 5.000000e+13 0.000 0.000
7556. F(37) + CH3CO(34) ⇔ HF(38) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 178 C2H3O + F <=> C2H2O + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN] family: Disproportionation""")
H298 (kcal/mol) = -93.16
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -93.09
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); F(37), HF(38); ! Matched reaction 178 C2H3O + F <=> C2H2O + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN] ! family: Disproportionation F(37)+CH3CO(34)=HF(38)+CH2CO(28) 1.000000e+13 0.000 0.000
7557. F(37) + CH2CHO(35) ⇔ HF(38) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+6.9+6.9
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=-1.29534e-08, Ea=(3.35309,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C""")
H298 (kcal/mol) = -98.67
S298 (cal/mol*K) = 1.84
G298 (kcal/mol) = -99.21
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C F(37)+CH2CHO(35)=HF(38)+CH2CO(28) 1.000000e+13 -0.000 0.801
7863. F(37) + HBR(92) ⇔ BR(90) + HF(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.71e+13,'cm^3/(mol*s)'), n=0, Ea=(165,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] family: H_Abstraction""")
H298 (kcal/mol) = -48.71
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -48.09
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); HBR(92), BR(90); ! Matched reaction 3199 F + BrH <=> FH + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_3BrClHINOS->Br] ! family: H_Abstraction F(37)+HBR(92)=BR(90)+HF(38) 2.710000e+13 0.000 0.165
8324. F(37) + CH2OH(33) ⇔ HF(38) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 168 CH3O + F <=> CH2O + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_4BrFHO->F] family: Disproportionation""")
H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = -105.30
! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); CH2OH(33), CH2O(20); ! Matched reaction 168 CH3O + F <=> CH2O + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_4BrFHO->F] ! family: Disproportionation F(37)+CH2OH(33)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000
8325. F(37) + CH3O(27) ⇔ HF(38) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -115.12
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = -115.09
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); F(37), HF(38); ! Matched reaction 227 CH3O-3 + F <=> FH + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C] ! family: Disproportionation F(37)+CH3O(27)=HF(38)+CH2O(20) 3.000000e+13 0.000 0.000
9802. F(37) + C2H3(29) ⇔ HF(38) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 169 C2H3 + F <=> C2H2-2 + FH in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_2R!H->C] family: Disproportionation""")
H298 (kcal/mol) = -100.35
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = -99.09
! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H3(29), C2H2(23); ! Matched reaction 169 C2H3 + F <=> C2H2-2 + FH in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_2R!H->C] ! family: Disproportionation F(37)+C2H3(29)=HF(38)+C2H2(23) 2.000000e+13 0.000 0.000
9854. F(37) + H2O2(14) ⇔ HF(38) + HO2(13) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.8+7.9
Arrhenius(A=(1.73e+12,'cm^3/(mol*s)'), n=0.5, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3174 F + H2O2 <=> FH + HO2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_4R!H-u0_N-4R!H->C_4FO->O] family: H_Abstraction""")
H298 (kcal/mol) = -48.59
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = -49.28
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O2(14), HO2(13); ! Matched reaction 3174 F + H2O2 <=> FH + HO2 in H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O_Ext-3O-R_4R!H-u0_N-4R!H->C_4FO->O] ! family: H_Abstraction F(37)+H2O2(14)=HF(38)+HO2(13) 1.730000e+12 0.500 0.000
10054. F(37) + HCO(17) ⇔ HF(38) + CO(15) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] family: CO_Disproportionation""")
H298 (kcal/mol) = -120.43
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = -119.59
! Template reaction: CO_Disproportionation ! Flux pairs: F(37), HF(38); HCO(17), CO(15); ! Matched reaction 16 HCO + F <=> CO + HF in CO_Disproportionation/training ! This reaction matched rate rule [Root_4R->F_N-2Br1sCl1sF1sHI1s->F1s] ! family: CO_Disproportionation F(37)+HCO(17)=HF(38)+CO(15) 1.000000e+13 0.000 0.000
10056. F(37) + C2H5(32) ⇔ HF(38) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(7.83645e+07,'m^3/(mol*s)'), n=-0.0690593, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.012965273460728666, var=0.42003872809845844, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -100.07
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -99.46
! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); C2H5(32), C2H4(30); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C2H5(32)=HF(38)+C2H4(30) 7.836450e+13 -0.069 0.000
10173. F(37) + CHF3(42) ⇔ HF(38) + CF3(45) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.1+5.1+5.1
Arrhenius(A=(2.54434e+11,'cm^3/(mol*s)'), n=-0.104538, Ea=(-0.408037,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -30.29
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -31.73
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CHF3(42), CF3(45); ! Fitted to 50 data points; dA = *|/ 1.02475, dn = +|- 0.00321201, dEa = +|- 0.0174796 kJ/molMatched reaction 3528 F + CHF3 <=> FH + CF3 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_Ext-3C-R_N-5R!H->C] ! family: H_Abstraction F(37)+CHF3(42)=HF(38)+CF3(45) 2.544340e+11 -0.105 -0.098
10569. F(37) + CBr(425) ⇔ HF(38) + CH2Br(969) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.7
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(830,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] family: H_Abstraction""")
H298 (kcal/mol) = -35.94
S298 (cal/mol*K) = 8.19
G298 (kcal/mol) = -38.38
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CBr(425), CH2Br(969); ! Matched reaction 3206 F + CH3Br <=> FH + CH2Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_4BrC->Br] ! family: H_Abstraction F(37)+CBr(425)=HF(38)+CH2Br(969) 6.000000e+13 0.000 0.830
10887. CF2O(49) + 2-BTP(1) ⇔ CF2O(49) + S(164) PDepNetwork #823
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.5-10.5-4.4-1.3
log10(k(10 bar)/[mole,m,s]) -28.6-10.5-4.4-1.3
Chebyshev(coeffs=[[-19.9834,-0.0181086,-0.0124611,-0.0067879],[26.3143,0.015401,0.0105443,0.00569444],[0.190101,0.000565632,0.000426073,0.000265978],[0.0202267,0.000219516,0.000152893,8.50062e-05],[-0.00477127,3.84054e-05,2.72375e-05,1.55839e-05],[-0.00580249,-2.25065e-05,-1.53288e-05,-8.20301e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #823 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.998e+01 -1.811e-02 -1.246e-02 -6.788e-03 / CHEB/ 2.631e+01 1.540e-02 1.054e-02 5.694e-03 / CHEB/ 1.901e-01 5.656e-04 4.261e-04 2.660e-04 / CHEB/ 2.023e-02 2.195e-04 1.529e-04 8.501e-05 / CHEB/ -4.771e-03 3.841e-05 2.724e-05 1.558e-05 / CHEB/ -5.802e-03 -2.251e-05 -1.533e-05 -8.203e-06 / DUPLICATE
10925. CF2O(49) + 2-BTP(1) ⇔ CF2O(49) + S(164) PDepNetwork #822
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-10.6-4.9-1.9
log10(k(10 bar)/[mole,m,s]) -27.6-10.6-4.9-1.9
Chebyshev(coeffs=[[-19.2923,-0.0172858,-0.011872,-0.00644599],[24.9834,0.0189564,0.0129724,0.00700013],[0.0837243,-0.00113792,-0.000728382,-0.000346522],[0.0179403,-0.00080728,-0.000561157,-0.000310819],[0.016557,-0.000305937,-0.000213757,-0.000119423],[0.0108668,-4.40415e-05,-3.1404e-05,-1.81208e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #822 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.929e+01 -1.729e-02 -1.187e-02 -6.446e-03 / CHEB/ 2.498e+01 1.896e-02 1.297e-02 7.000e-03 / CHEB/ 8.372e-02 -1.138e-03 -7.284e-04 -3.465e-04 / CHEB/ 1.794e-02 -8.073e-04 -5.612e-04 -3.108e-04 / CHEB/ 1.656e-02 -3.059e-04 -2.138e-04 -1.194e-04 / CHEB/ 1.087e-02 -4.404e-05 -3.140e-05 -1.812e-05 / DUPLICATE
10961. CF2O(49) + 2-BTP(1) ⇔ CF2O(49) + S(164) PDepNetwork #821
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.8-9.9-3.7-0.7
log10(k(10 bar)/[mole,m,s]) -27.8-9.9-3.7-0.7
Chebyshev(coeffs=[[-19.2039,-0.0217093,-0.0149212,-0.00811175],[26.094,0.0158142,0.0107963,0.00580201],[0.282491,0.00129408,0.000928121,0.000540131],[0.0370024,0.000810214,0.000561154,0.000309038],[-0.00856186,0.000355221,0.000247254,0.000137281],[-0.0127651,0.000111537,7.81798e-05,4.3904e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #821 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -2.171e-02 -1.492e-02 -8.112e-03 / CHEB/ 2.609e+01 1.581e-02 1.080e-02 5.802e-03 / CHEB/ 2.825e-01 1.294e-03 9.281e-04 5.401e-04 / CHEB/ 3.700e-02 8.102e-04 5.612e-04 3.090e-04 / CHEB/ -8.562e-03 3.552e-04 2.473e-04 1.373e-04 / CHEB/ -1.277e-02 1.115e-04 7.818e-05 4.390e-05 / DUPLICATE
10962. CF2O(49) + 2-BTP(1) ⇔ CF2(43) + S(200) PDepNetwork #821
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.8-19.9-10.3-5.6
log10(k(10 bar)/[mole,m,s]) -48.8-19.9-10.3-5.6
Chebyshev(coeffs=[[-38.9254,-0.0166445,-0.0114664,-0.00625788],[42.2475,0.0139972,0.00959842,0.00519769],[0.0088031,0.000693757,0.000508131,0.000305077],[-0.0261835,0.0002787,0.000193797,0.000107444],[-0.0193908,-7.75897e-06,-4.3061e-06,-1.39241e-06],[-0.0107153,-4.45079e-05,-3.06296e-05,-1.66857e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 130.03
S298 (cal/mol*K) = 10.40
G298 (kcal/mol) = 126.93
! PDep reaction: PDepNetwork #821 ! Flux pairs: 2-BTP(1), S(200); CF2O(49), CF2(43); CF2O(49)+2-BTP(1)(+M)=CF2(43)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.893e+01 -1.664e-02 -1.147e-02 -6.258e-03 / CHEB/ 4.225e+01 1.400e-02 9.598e-03 5.198e-03 / CHEB/ 8.803e-03 6.938e-04 5.081e-04 3.051e-04 / CHEB/ -2.618e-02 2.787e-04 1.938e-04 1.074e-04 / CHEB/ -1.939e-02 -7.759e-06 -4.306e-06 -1.392e-06 / CHEB/ -1.072e-02 -4.451e-05 -3.063e-05 -1.669e-05 /
10995. CF2O(49) + 2-BTP(1) ⇔ CF2O(49) + S(164) PDepNetwork #820
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.5-8.5-3.2-0.6
log10(k(10 bar)/[mole,m,s]) -24.5-8.5-3.2-0.6
Chebyshev(coeffs=[[-16.396,-0.021745,-0.0148999,-0.00805815],[23.4359,0.0227315,0.015513,0.00833165],[-0.0505246,0.000748623,0.000583116,0.000380053],[-0.055312,-0.00111981,-0.00076718,-0.000414707],[-0.00459228,-0.000845604,-0.000586128,-0.000323182],[0.00981409,-0.000230157,-0.00016187,-9.13957e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #820 ! Flux pairs: 2-BTP(1), S(164); CF2O(49), CF2O(49); CF2O(49)+2-BTP(1)(+M)=CF2O(49)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.640e+01 -2.174e-02 -1.490e-02 -8.058e-03 / CHEB/ 2.344e+01 2.273e-02 1.551e-02 8.332e-03 / CHEB/ -5.052e-02 7.486e-04 5.831e-04 3.801e-04 / CHEB/ -5.531e-02 -1.120e-03 -7.672e-04 -4.147e-04 / CHEB/ -4.592e-03 -8.456e-04 -5.861e-04 -3.232e-04 / CHEB/ 9.814e-03 -2.302e-04 -1.619e-04 -9.140e-05 / DUPLICATE
11130. CH2CO(28) + CH2CO(28) ⇔ HCCO(21) + CH2CHO(35) PDepNetwork #333
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.0-10.5-5.6-3.3
log10(k(10 bar)/[mole,m,s]) -27.0-10.8-5.8-3.3
Chebyshev(coeffs=[[-18.22,-1.23746,-0.0854677,0.00402872],[22.6553,1.01421,-0.0298181,-0.0189285],[-0.19907,0.30367,0.0659527,-0.00921924],[-0.142157,-0.0303062,0.0388076,0.00837898],[-0.030558,-0.0687287,-0.00079105,0.00685525],[0.0212722,-0.0263153,-0.008651,0.000373352]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 68.88
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 68.72
! PDep reaction: PDepNetwork #333 ! Flux pairs: CH2CO(28), CH2CHO(35); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.822e+01 -1.237e+00 -8.547e-02 4.029e-03 / CHEB/ 2.266e+01 1.014e+00 -2.982e-02 -1.893e-02 / CHEB/ -1.991e-01 3.037e-01 6.595e-02 -9.219e-03 / CHEB/ -1.422e-01 -3.031e-02 3.881e-02 8.379e-03 / CHEB/ -3.056e-02 -6.873e-02 -7.911e-04 6.855e-03 / CHEB/ 2.127e-02 -2.632e-02 -8.651e-03 3.734e-04 / DUPLICATE
11144. H(8) + S(427) ⇔ H2(10) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+06,'m^3/(mol*s)'), n=-4.79388e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -64.43
! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_N-4BrHO->O_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(427)=H2(10)+S(1838) 4.000000e+12 -0.000 0.000
11189. C2H5(32) + S(164) ⇔ C2H4(30) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(46.3668,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -62.19
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = -60.85
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(164)=C2H4(30)+S(140) 4.636680e+07 1.757 0.000
11216. H(8) + CF3O(48) ⇔ HF(38) + CF2O(49) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] family: Disproportionation-Y""")
H298 (kcal/mol) = -110.50
S298 (cal/mol*K) = 6.20
G298 (kcal/mol) = -112.34
! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); H(8), HF(38); ! Matched reaction 8 CF3O_r423 + H_r1 <=> ODC(F)F_p23 + F_p41 in Disproportionation-Y/training ! This reaction matched rate rule [Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Sp-2R!H-1R!H_N-2R!H->C] ! family: Disproportionation-Y H(8)+CF3O(48)=HF(38)+CF2O(49) 1.000000e+14 0.000 0.000
11419. CH2O(20) + CH2CO(28) ⇔ CH2OH(33) + HCCO(21) PDepNetwork #262
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.3-9.3-4.2-1.7
log10(k(10 bar)/[mole,m,s]) -27.2-9.8-4.4-1.9
Chebyshev(coeffs=[[-18.4569,-1.08048,-0.198119,0.0301031],[24.5965,0.795699,0.0418133,-0.0542473],[-0.249013,0.216845,0.0837498,-0.00758366],[-0.21396,-0.00713355,0.0342578,0.012891],[-0.0858709,-0.0273928,-0.0021343,0.0065506],[-0.00816892,-0.00240449,-0.00867695,-0.00117742]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 4.87
G298 (kcal/mol) = 74.80
! PDep reaction: PDepNetwork #262 ! Flux pairs: CH2CO(28), HCCO(21); CH2O(20), CH2OH(33); CH2O(20)+CH2CO(28)(+M)=CH2OH(33)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.846e+01 -1.080e+00 -1.981e-01 3.010e-02 / CHEB/ 2.460e+01 7.957e-01 4.181e-02 -5.425e-02 / CHEB/ -2.490e-01 2.168e-01 8.375e-02 -7.584e-03 / CHEB/ -2.140e-01 -7.134e-03 3.426e-02 1.289e-02 / CHEB/ -8.587e-02 -2.739e-02 -2.134e-03 6.551e-03 / CHEB/ -8.169e-03 -2.404e-03 -8.677e-03 -1.177e-03 /
11433. F(37) + H2O(5) ⇔ HF(38) + OH(2) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.8+8.0
Arrhenius(A=(1.36508e+08,'cm^3/(mol*s)'), n=1.74742, Ea=(-2.25003,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] family: H_Abstraction""")
H298 (kcal/mol) = -17.35
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -18.09
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2O(5), OH(2); ! Fitted to 50 data points; dA = *|/ 1.04919, dn = +|- 0.00630874, dEa = +|- 0.0343319 kJ/molMatched reaction 3434 F + H2O-2 <=> FH + HO-3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_3ClHINOS->O] ! family: H_Abstraction F(37)+H2O(5)=HF(38)+OH(2) 1.365080e+08 1.747 -0.538
11467. HO2(13) + S(127) ⇔ H2O2(14) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.7+5.6
Arrhenius(A=(2.49026e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(15.7259,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -46.00
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -44.72
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(127)=H2O2(14)+CF3CCH(84) 2.490260e+17 -1.636 3.759
11490. F(37) + S(427) ⇔ HF(38) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.4
Arrhenius(A=(5.7472e+10,'m^3/(mol*s)'), n=-0.962138, Ea=(6.30877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17517973290637548, var=0.4902836635172774, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -97.83
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -96.27
! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(427)=HF(38)+S(1838) 5.747200e+16 -0.962 1.508
11503. O2(157) + CF2O(49) ⇔ O2(4) + CF2O(49) PDepNetwork #885
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.1-12.1-6.1-3.2
log10(k(10 bar)/[mole,m,s]) -30.1-12.1-6.1-3.2
Chebyshev(coeffs=[[-21.7025,-0.000313212,-0.000217985,-0.000121006],[26.3678,-0.000117029,-8.1437e-05,-4.51968e-05],[-0.0166153,-4.82681e-05,-3.35859e-05,-1.86375e-05],[-0.0230659,-7.03119e-06,-4.89077e-06,-2.71247e-06],[-0.0103717,3.24956e-07,2.26838e-07,1.26542e-07],[-0.00270696,1.40938e-08,9.93238e-09,5.6267e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.170e+01 -3.132e-04 -2.180e-04 -1.210e-04 / CHEB/ 2.637e+01 -1.170e-04 -8.144e-05 -4.520e-05 / CHEB/ -1.662e-02 -4.827e-05 -3.359e-05 -1.864e-05 / CHEB/ -2.307e-02 -7.031e-06 -4.891e-06 -2.712e-06 / CHEB/ -1.037e-02 3.250e-07 2.268e-07 1.265e-07 / CHEB/ -2.707e-03 1.409e-08 9.932e-09 5.627e-09 / DUPLICATE
11519. O2(157) + CF2O(49) ⇔ O2(4) + CF2O(49) PDepNetwork #884
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.4-4.5-1.3+0.4
log10(k(10 bar)/[mole,m,s]) -13.4-4.5-1.3+0.4
Chebyshev(coeffs=[[-5.98382,-0.0240425,-0.0165117,-0.00896432],[13.0055,0.0157658,0.0107348,0.00574262],[0.332763,0.000502626,0.000385056,0.000245711],[0.0970653,0.000381408,0.000263321,0.000144265],[0.0285152,0.000203182,0.000141029,7.7938e-05],[0.00703286,0.000108899,7.56283e-05,4.18344e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), CF2O(49); O2(157), O2(4); O2(157)+CF2O(49)(+M)=O2(4)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.984e+00 -2.404e-02 -1.651e-02 -8.964e-03 / CHEB/ 1.301e+01 1.577e-02 1.073e-02 5.743e-03 / CHEB/ 3.328e-01 5.026e-04 3.851e-04 2.457e-04 / CHEB/ 9.707e-02 3.814e-04 2.633e-04 1.443e-04 / CHEB/ 2.852e-02 2.032e-04 1.410e-04 7.794e-05 / CHEB/ 7.033e-03 1.089e-04 7.563e-05 4.183e-05 / DUPLICATE
15577. S(2617) ⇔ CF2(43) + CF3CCH(84) PDepNetwork #889
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+8.3+8.7+8.6
log10(k(10 bar)/[mole,m,s]) +6.4+9.0+9.5+9.5
Chebyshev(coeffs=[[5.66897,0.988664,-0.235265,-0.0358554],[3.52338,0.897615,0.132953,-0.00115233],[-0.547177,0.0277051,0.0159433,-0.000883758],[-0.151622,-0.055576,-0.00157136,-0.000368528],[-0.0962363,0.0055362,0.00622402,0.00176229],[-0.0828773,0.0200673,0.00893561,0.00250816]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = 22.13
G298 (kcal/mol) = -4.92
! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), CF2(43); S(2617), CF3CCH(84); S(2617)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.669e+00 9.887e-01 -2.353e-01 -3.586e-02 / CHEB/ 3.523e+00 8.976e-01 1.330e-01 -1.152e-03 / CHEB/ -5.472e-01 2.771e-02 1.594e-02 -8.838e-04 / CHEB/ -1.516e-01 -5.558e-02 -1.571e-03 -3.685e-04 / CHEB/ -9.624e-02 5.536e-03 6.224e-03 1.762e-03 / CHEB/ -8.288e-02 2.007e-02 8.936e-03 2.508e-03 /
11867. HCO(17) + S(164) ⇔ CO(15) + S(140) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(4.11152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -5.23
G298 (kcal/mol) = -80.99
! Template reaction: CO_Disproportionation ! Flux pairs: S(164), S(140); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C HCO(17)+S(164)=CO(15)+S(140) 2.000000e+12 -0.000 0.983
3775. H(8) + 2-BTP(1) ⇔ F(37) + S(1362) PDepNetwork #36
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.8+0.5+3.2+4.5
log10(k(10 bar)/[mole,m,s]) -8.8+0.1+3.0+4.4
Chebyshev(coeffs=[[-0.910019,-1.12188,-0.202351,0.0242387],[12.0711,0.790179,0.0163425,-0.0618741],[0.0510003,0.252288,0.0737097,-0.0158538],[-0.0427524,0.00190125,0.04171,0.0113301],[-0.0422974,-0.0487045,0.00336526,0.0117716],[-0.0160421,-0.0286936,-0.0104854,0.00307601]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 8.08
G298 (kcal/mol) = 24.82
! PDep reaction: PDepNetwork #36 ! Flux pairs: 2-BTP(1), S(1362); H(8), F(37); H(8)+2-BTP(1)(+M)=F(37)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.100e-01 -1.122e+00 -2.024e-01 2.424e-02 / CHEB/ 1.207e+01 7.902e-01 1.634e-02 -6.187e-02 / CHEB/ 5.100e-02 2.523e-01 7.371e-02 -1.585e-02 / CHEB/ -4.275e-02 1.901e-03 4.171e-02 1.133e-02 / CHEB/ -4.230e-02 -4.870e-02 3.365e-03 1.177e-02 / CHEB/ -1.604e-02 -2.869e-02 -1.049e-02 3.076e-03 /
5390. S(140) ⇔ F(37) + S(1362) PDepNetwork #546
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.7-4.2+0.9+3.3
log10(k(10 bar)/[mole,m,s]) -20.7-3.9+1.5+4.0
Chebyshev(coeffs=[[-19.0616,0.733678,-0.213336,0.0315017],[24.1804,0.649734,-0.032293,-0.0556534],[-0.379279,0.248647,0.0378081,-0.0248493],[-0.12431,0.037538,0.0357927,0.000250701],[-0.019627,-0.0252592,0.0127629,0.00767102],[0.00936617,-0.0231046,-0.00196903,0.00474562]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 69.32
S298 (cal/mol*K) = 22.13
G298 (kcal/mol) = 62.72
! PDep reaction: PDepNetwork #546 ! Flux pairs: S(140), F(37); S(140), S(1362); S(140)(+M)=F(37)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.906e+01 7.337e-01 -2.133e-01 3.150e-02 / CHEB/ 2.418e+01 6.497e-01 -3.229e-02 -5.565e-02 / CHEB/ -3.793e-01 2.486e-01 3.781e-02 -2.485e-02 / CHEB/ -1.243e-01 3.754e-02 3.579e-02 2.507e-04 / CHEB/ -1.963e-02 -2.526e-02 1.276e-02 7.671e-03 / CHEB/ 9.366e-03 -2.310e-02 -1.969e-03 4.746e-03 /
11903. CH2(T)(18) + S(495) ⇔ CH2Br(969) + C2H2(23) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = -73.97
! Template reaction: Disproportionation-Y ! Flux pairs: S(495), C2H2(23); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(495)=CH2Br(969)+C2H2(23) 1.916180e+15 -0.546 0.000
11904. CBr(425) + C2H(22) ⇔ CH2Br(969) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+6.1
Arrhenius(A=(739.683,'m^3/(mol*s)'), n=0.966867, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.279474796939826, var=13.614604467698918, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -33.16
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -33.65
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R ! Multiplied by reaction path degeneracy 3.0 CBr(425)+C2H(22)=CH2Br(969)+C2H2(23) 7.396830e+08 0.967 0.000
12018. C2H2O(215) + S(130) ⇔ HCCO(21) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(25585.2,'m^3/(mol*s)'), n=0.525802, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3906978248005291, var=0.2782129993917838, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O""")
H298 (kcal/mol) = -55.02
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = -53.22
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); C2H2O(215), HCCO(21); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O C2H2O(215)+S(130)=HCCO(21)+2-BTP(1) 2.558520e+10 0.526 0.000
12034. CH2CO(28) + S(130) ⇔ HCCO(21) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.8+4.3+5.1
Arrhenius(A=(0.272522,'m^3/(mol*s)'), n=2.22668, Ea=(63.3014,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.3380085686522256, var=8.152745037984669, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_N-6R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -3.42
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2CO(28), HCCO(21); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH2CO(28)+S(130)=HCCO(21)+2-BTP(1) 2.725220e+05 2.227 15.129
12089. CH3(19) + CF3CCH(84) ⇔ CH2(S)(25) + S(127) PDepNetwork #527
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.8-10.1-4.7-2.1
log10(k(10 bar)/[mole,m,s]) -26.8-10.1-4.7-2.1
Chebyshev(coeffs=[[-18.6986,-0.0021192,-0.00147249,-0.000815209],[24.4432,0.00259898,0.00180518,0.000998776],[-0.181478,-0.000390002,-0.000270055,-0.000148655],[-0.0739458,-0.00019816,-0.000137978,-7.66522e-05],[-0.0328023,-1.52674e-05,-1.07211e-05,-6.03881e-06],[-0.01488,2.82443e-05,1.96437e-05,1.08922e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 78.07
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 76.75
! PDep reaction: PDepNetwork #527 ! Flux pairs: CF3CCH(84), S(127); CH3(19), CH2(S)(25); CH3(19)+CF3CCH(84)(+M)=CH2(S)(25)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.870e+01 -2.119e-03 -1.472e-03 -8.152e-04 / CHEB/ 2.444e+01 2.599e-03 1.805e-03 9.988e-04 / CHEB/ -1.815e-01 -3.900e-04 -2.701e-04 -1.487e-04 / CHEB/ -7.395e-02 -1.982e-04 -1.380e-04 -7.665e-05 / CHEB/ -3.280e-02 -1.527e-05 -1.072e-05 -6.039e-06 / CHEB/ -1.488e-02 2.824e-05 1.964e-05 1.089e-05 /
12136. BR(90) + CH2CO(28) ⇔ CO(15) + CH2Br(969) PDepNetwork #559
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+6.4+6.7+6.9
log10(k(10 bar)/[mole,m,s]) +5.4+6.4+6.7+6.9
Chebyshev(coeffs=[[11.5445,-0.0475742,-0.0304691,-0.0146091],[1.45579,0.0531268,0.0334547,0.0155124],[0.01765,-0.00810034,-0.00456889,-0.00162585],[0.00989684,-0.000175629,-0.000270018,-0.000268013],[0.0114986,0.00111547,0.000713621,0.000339997],[0.00685629,0.000432212,0.000301445,0.00016777]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -4.34
! PDep reaction: PDepNetwork #559 ! Flux pairs: CH2CO(28), CO(15); BR(90), CH2Br(969); BR(90)+CH2CO(28)(+M)=CO(15)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.154e+01 -4.757e-02 -3.047e-02 -1.461e-02 / CHEB/ 1.456e+00 5.313e-02 3.345e-02 1.551e-02 / CHEB/ 1.765e-02 -8.100e-03 -4.569e-03 -1.626e-03 / CHEB/ 9.897e-03 -1.756e-04 -2.700e-04 -2.680e-04 / CHEB/ 1.150e-02 1.115e-03 7.136e-04 3.400e-04 / CHEB/ 6.856e-03 4.322e-04 3.014e-04 1.678e-04 /
326. BR(90) + CF2(43) ⇔ CF2BR(96) halogens_pdep
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.6+6.5+6.3
log10(k(10 bar)/[mole,m,s]) +7.9+7.6+7.5+7.3
ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -25.51
! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000
12204. HBR(92) + CH3O(27) ⇔ BR(90) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.8+5.3+5.7
Arrhenius(A=(485000,'cm^3/(mol*s)'), n=1.9, Ea=(2590,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3205 CH3O-3 + BrH <=> CH4O-3 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_3BrHNO->Br] family: H_Abstraction""")
H298 (kcal/mol) = -17.76
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -16.53
! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); HBR(92), BR(90); ! Matched reaction 3205 CH3O-3 + BrH <=> CH4O-3 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_N-1CNO->C_3BrHNO->Br] ! family: H_Abstraction HBR(92)+CH3O(27)=BR(90)+CH3OH(26) 4.850000e+05 1.900 2.590
12205. HBR(92) + CH2OH(33) ⇔ BR(90) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.2+6.2
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(-785,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3187 CH3O-4 + BrH <=> CH4O-4 + Br in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_4BrCFNOS->O_4O-u0_3BrHNO->Br_1CNO->C] family: H_Abstraction""")
H298 (kcal/mol) = -8.67
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -6.74
! Template reaction: H_Abstraction ! Flux pairs: CH2OH(33), CH3OH(26); HBR(92), BR(90); ! Matched reaction 3187 CH3O-4 + BrH <=> CH4O-4 + Br in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_4BrC ! FNOS->O_4O-u0_3BrHNO->Br_1CNO->C] ! family: H_Abstraction HBR(92)+CH2OH(33)=BR(90)+CH3OH(26) 1.200000e+12 0.000 -0.785
12206. CBr(425) + CH3O(27) ⇔ CH2Br(969) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.6+6.5+7.1
Arrhenius(A=(1.20496e-09,'m^3/(mol*s)'), n=4.8453, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5369904366804417, var=4.467607137982667, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0 Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -4.99
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = -6.81
! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); CBr(425), CH2Br(969); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4Br ! CFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_N-4BrFNS->F_N-1CNO->N_1CO->C_N-4BrNS->N_Ext-3O-R_5R!H-u0 ! Multiplied by reaction path degeneracy 3.0 CBr(425)+CH3O(27)=CH2Br(969)+CH3OH(26) 1.204956e-03 4.845 0.000
12207. CH2Br(969) + CH3OH(26) ⇔ CBr(425) + CH2OH(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.7+4.9+5.7
Arrhenius(A=(3.2136e-10,'m^3/(mol*s)'), n=4.78244, Ea=(22.6489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -4.09
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -2.97
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3OH(26)=CBr(425)+CH2OH(33) 3.213600e-04 4.782 5.413
12210. C2H3(29) + S(427) ⇔ C2H4(30) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.4
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(1.11478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -72.16
S298 (cal/mol*K) = -12.25
G298 (kcal/mol) = -68.50
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), S(1838); S(427), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(427)=C2H4(30)+S(1838) 2.420000e+12 -0.000 0.266
12221. CH2(T)(18) + S(724) ⇔ CH2Br(969) + S(774) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -74.62
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -73.24
! Template reaction: Disproportionation-Y ! Flux pairs: S(724), S(774); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(724)=CH2Br(969)+S(774) 1.916180e+15 -0.546 0.000
12336. CH2CHO(35) + S(127) ⇔ CH3CHO(36) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0.683197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = -52.05
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(127)=CH3CHO(36)+CF3CCH(84) 6.666660e+11 0.000 0.163
12338. CH3CO(34) + S(127) ⇔ CH3CHO(36) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(2.0723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -47.84
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -45.93
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(127)=CH3CHO(36)+CF3CCH(84) 6.666660e+11 0.000 0.495
12346. S(164) + S(427) ⇔ S(140) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(30.9112,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -59.95
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -57.66
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(427), S(1838); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(427)=S(140)+S(1838) 3.091120e+07 1.757 0.000
12461. F(37) + 2-BTP(1) ⇔ HF(38) + S(130) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(1.9605e+07,'cm^3/(mol*s)'), n=2.02469, Ea=(-0.273529,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in H_Abstraction/training This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] family: H_Abstraction""")
H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 5.75
G298 (kcal/mol) = -27.08
! Template reaction: H_Abstraction ! Flux pairs: 2-BTP(1), S(130); F(37), HF(38); ! Fitted to 50 data points; dA = *|/ 1.05469, dn = +|- 0.00699527, dEa = +|- 0.038068 kJ/molMatched reaction 3360 F + C3H2BrF3 <=> FH + C3HBrF3 in ! H_Abstraction/training ! This reaction matched rate rule [Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_N-5BrCClINOPSSi->C_N-Sp-4C-1C_Ext-4C-R] ! family: H_Abstraction F(37)+2-BTP(1)=HF(38)+S(130) 1.960500e+07 2.025 -0.065
10558. O2(4) + CH2Br(969) ⇔ S(2951) PDepNetwork #792
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.2+3.5+3.1
log10(k(10 bar)/[mole,m,s]) +6.0+5.1+4.4+4.0
Chebyshev(coeffs=[[10.652,1.39033,-0.139507,-0.006203],[-1.2885,0.54335,0.101416,-0.00630384],[-0.494232,0.0516188,0.0265153,0.00777502],[-0.119352,-0.0111873,0.000386605,0.00109035],[0.00139638,-0.010088,-0.00247331,-0.000421623],[0.0246029,-0.00390674,-0.00132875,-0.000261298]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -36.43
G298 (kcal/mol) = -18.61
! PDep reaction: PDepNetwork #792 ! Flux pairs: O2(4), S(2951); CH2Br(969), S(2951); O2(4)+CH2Br(969)(+M)=S(2951)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.065e+01 1.390e+00 -1.395e-01 -6.203e-03 / CHEB/ -1.288e+00 5.434e-01 1.014e-01 -6.304e-03 / CHEB/ -4.942e-01 5.162e-02 2.652e-02 7.775e-03 / CHEB/ -1.194e-01 -1.119e-02 3.866e-04 1.090e-03 / CHEB/ 1.396e-03 -1.009e-02 -2.473e-03 -4.216e-04 / CHEB/ 2.460e-02 -3.907e-03 -1.329e-03 -2.613e-04 /
12805. S(2951) ⇔ BrO2(145) + CH2(S)(25) PDepNetwork #979
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.3-17.4-8.7-4.4
log10(k(10 bar)/[mole,m,s]) -43.3-16.4-7.7-3.4
Chebyshev(coeffs=[[-40.9899,1.99972,-0.000192051,-0.000106612],[39.5256,0.000163077,0.000113486,6.29891e-05],[-0.32219,6.5556e-06,4.5654e-06,2.53699e-06],[-0.097496,-1.92662e-05,-1.34079e-05,-7.44218e-06],[-0.00357745,-1.71341e-05,-1.19251e-05,-6.62002e-06],[0.0155114,-9.03473e-06,-6.28832e-06,-3.49115e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 118.45
S298 (cal/mol*K) = 35.19
G298 (kcal/mol) = 107.96
! PDep reaction: PDepNetwork #979 ! Flux pairs: S(2951), BrO2(145); S(2951), CH2(S)(25); S(2951)(+M)=BrO2(145)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.099e+01 2.000e+00 -1.921e-04 -1.066e-04 / CHEB/ 3.953e+01 1.631e-04 1.135e-04 6.299e-05 / CHEB/ -3.222e-01 6.556e-06 4.565e-06 2.537e-06 / CHEB/ -9.750e-02 -1.927e-05 -1.341e-05 -7.442e-06 / CHEB/ -3.577e-03 -1.713e-05 -1.193e-05 -6.620e-06 / CHEB/ 1.551e-02 -9.035e-06 -6.288e-06 -3.491e-06 /
12920. CH2O(20) + CH3CHO(36) ⇔ CH3O(27) + CH2CHO(35) PDepNetwork #280
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.8-12.6-6.5-3.4
log10(k(10 bar)/[mole,m,s]) -30.0-12.6-6.5-3.4
Chebyshev(coeffs=[[-21.3935,-0.35434,-0.11608,-0.017345],[25.4408,0.453959,0.130655,0.00951976],[0.261199,-0.084195,-0.00456736,0.0101762],[0.133462,-0.0281368,-0.0132181,-0.00222669],[0.032927,0.00799052,0.00054651,-0.000980853],[-0.0123819,0.00384048,0.00151639,0.000107058]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 73.88
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 73.14
! PDep reaction: PDepNetwork #280 ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2O(20), CH3O(27); CH2O(20)+CH3CHO(36)(+M)=CH3O(27)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.139e+01 -3.543e-01 -1.161e-01 -1.734e-02 / CHEB/ 2.544e+01 4.540e-01 1.307e-01 9.520e-03 / CHEB/ 2.612e-01 -8.419e-02 -4.567e-03 1.018e-02 / CHEB/ 1.335e-01 -2.814e-02 -1.322e-02 -2.227e-03 / CHEB/ 3.293e-02 7.991e-03 5.465e-04 -9.809e-04 / CHEB/ -1.238e-02 3.840e-03 1.516e-03 1.071e-04 /
12921. CH2O(20) + CH3CHO(36) ⇔ CH3O2(428) + C2H3(29) PDepNetwork #280
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -56.2-25.6-15.4-10.4
log10(k(10 bar)/[mole,m,s]) -56.2-25.6-15.4-10.4
Chebyshev(coeffs=[[-46.1676,-0.00101909,-0.000708885,-0.000393179],[44.8722,0.000222852,0.000155157,8.61842e-05],[-0.0622942,4.27103e-05,2.97674e-05,1.65632e-05],[-0.0475953,0.000243249,0.000169116,9.37169e-05],[-0.0217729,0.000247957,0.000172355,9.54804e-05],[-0.00710741,0.00011377,7.90512e-05,4.37648e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 139.55
S298 (cal/mol*K) = 2.51
G298 (kcal/mol) = 138.80
! PDep reaction: PDepNetwork #280 ! Flux pairs: CH3CHO(36), C2H3(29); CH2O(20), CH3O2(428); CH2O(20)+CH3CHO(36)(+M)=CH3O2(428)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.617e+01 -1.019e-03 -7.089e-04 -3.932e-04 / CHEB/ 4.487e+01 2.229e-04 1.552e-04 8.618e-05 / CHEB/ -6.229e-02 4.271e-05 2.977e-05 1.656e-05 / CHEB/ -4.760e-02 2.432e-04 1.691e-04 9.372e-05 / CHEB/ -2.177e-02 2.480e-04 1.724e-04 9.548e-05 / CHEB/ -7.107e-03 1.138e-04 7.905e-05 4.376e-05 /
12947. HO2(13) + S(427) ⇔ H2O2(14) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(350684,'m^3/(mol*s)'), n=-0.027872, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.018892675199703706, var=0.24976002132204894, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.23
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -46.99
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_4R->O ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(427)=H2O2(14)+S(1838) 3.506840e+11 -0.028 0.000
13545. CH3O(27) + S(427) ⇔ CH3OH(26) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(21754.8,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.88
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -64.70
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(427)=CH3OH(26)+S(1838) 2.175480e+10 0.590 0.000
13547. CH2OH(33) + S(427) ⇔ CH3OH(26) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(681652,'m^3/(mol*s)'), n=-1.08264e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.243993006310062e-09, var=0.960906045742854, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_5BrCClFNO->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_5BrCClFNO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -54.92
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_5BrCClFNO->O ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(427)=CH3OH(26)+S(1838) 6.816520e+11 -0.000 0.000
2400. HO2(13) + 2-BTP(1) ⇔ S(273) PDepNetwork #79
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3-3.8-2.6-1.8
log10(k(10 bar)/[mole,m,s]) -5.4-2.8-1.6-0.8
Chebyshev(coeffs=[[-0.0188718,1.92484,-0.0448325,-0.0186004],[4.33146,0.0799794,0.0477706,0.0197867],[0.116528,0.00430975,0.00204332,0.000454424],[0.22396,-0.0101845,-0.0056206,-0.00190849],[0.106989,-0.00126465,-0.000739105,-0.000306448],[0.00425163,0.00178035,0.000939541,0.000285579]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.06
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -8.20
! PDep reaction: PDepNetwork #79 ! Flux pairs: HO2(13), S(273); 2-BTP(1), S(273); HO2(13)+2-BTP(1)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.887e-02 1.925e+00 -4.483e-02 -1.860e-02 / CHEB/ 4.331e+00 7.998e-02 4.777e-02 1.979e-02 / CHEB/ 1.165e-01 4.310e-03 2.043e-03 4.544e-04 / CHEB/ 2.240e-01 -1.018e-02 -5.621e-03 -1.908e-03 / CHEB/ 1.070e-01 -1.265e-03 -7.391e-04 -3.064e-04 / CHEB/ 4.252e-03 1.780e-03 9.395e-04 2.856e-04 /
5396. O2(4) + S(140) ⇔ S(273) PDepNetwork #547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+3.6+2.7+2.2
log10(k(10 bar)/[mole,m,s]) +6.1+4.5+3.6+3.2
Chebyshev(coeffs=[[10.5783,1.22337,-0.104313,-0.000565275],[-2.04301,0.86972,0.0865212,-0.00952157],[-0.649373,0.00699029,0.0378998,0.0106149],[-0.0228354,-0.0816633,-0.0122839,0.0013863],[0.0526896,-0.023425,-0.00762204,-0.00167805],[0.000334384,0.00117956,-0.000604134,-0.000251911]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -27.13
S298 (cal/mol*K) = -47.42
G298 (kcal/mol) = -13.00
! PDep reaction: PDepNetwork #547 ! Flux pairs: O2(4), S(273); S(140), S(273); O2(4)+S(140)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 1.223e+00 -1.043e-01 -5.653e-04 / CHEB/ -2.043e+00 8.697e-01 8.652e-02 -9.522e-03 / CHEB/ -6.494e-01 6.990e-03 3.790e-02 1.061e-02 / CHEB/ -2.284e-02 -8.166e-02 -1.228e-02 1.386e-03 / CHEB/ 5.269e-02 -2.342e-02 -7.622e-03 -1.678e-03 / CHEB/ 3.344e-04 1.180e-03 -6.041e-04 -2.519e-04 /
5940. O2(4) + S(427) ⇔ CH2(S)(25) + S(273) PDepNetwork #552
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.8-22.0-12.7-8.0
log10(k(10 bar)/[mole,m,s]) -48.8-22.0-12.7-8.0
Chebyshev(coeffs=[[-38.8894,-0.00118761,-0.000826064,-0.000458127],[39.2154,0.000880636,0.000612212,0.000339225],[0.404847,-0.000450376,-0.000313028,-0.000173383],[0.129931,0.00011708,8.13258e-05,4.50004e-05],[0.0384496,0.000188577,0.000131211,7.28074e-05],[0.0104265,0.000105024,7.30694e-05,4.05399e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 80.86
S298 (cal/mol*K) = -6.39
G298 (kcal/mol) = 82.76
! PDep reaction: PDepNetwork #552 ! Flux pairs: S(427), S(273); O2(4), CH2(S)(25); O2(4)+S(427)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.889e+01 -1.188e-03 -8.261e-04 -4.581e-04 / CHEB/ 3.922e+01 8.806e-04 6.122e-04 3.392e-04 / CHEB/ 4.048e-01 -4.504e-04 -3.130e-04 -1.734e-04 / CHEB/ 1.299e-01 1.171e-04 8.133e-05 4.500e-05 / CHEB/ 3.845e-02 1.886e-04 1.312e-04 7.281e-05 / CHEB/ 1.043e-02 1.050e-04 7.307e-05 4.054e-05 /
6419. S(1853) ⇔ CH2(S)(25) + S(273) PDepNetwork #572
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -53.9-21.5-10.6-5.3
log10(k(10 bar)/[mole,m,s]) -52.9-20.5-9.6-4.3
Chebyshev(coeffs=[[-49.283,1.99881,-0.00082634,-0.00045828],[46.9707,0.000882104,0.000613233,0.000339791],[0.25326,-0.000449397,-0.000312346,-0.000173005],[0.0109449,0.00011791,8.19027e-05,4.53205e-05],[-0.114265,0.000189207,0.000131649,7.30504e-05],[-0.0824907,0.000105307,7.32658e-05,4.06489e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 108.43
S298 (cal/mol*K) = 39.26
G298 (kcal/mol) = 96.74
! PDep reaction: PDepNetwork #572 ! Flux pairs: S(1853), CH2(S)(25); S(1853), S(273); S(1853)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.928e+01 1.999e+00 -8.263e-04 -4.583e-04 / CHEB/ 4.697e+01 8.821e-04 6.132e-04 3.398e-04 / CHEB/ 2.533e-01 -4.494e-04 -3.123e-04 -1.730e-04 / CHEB/ 1.094e-02 1.179e-04 8.190e-05 4.532e-05 / CHEB/ -1.143e-01 1.892e-04 1.316e-04 7.305e-05 / CHEB/ -8.249e-02 1.053e-04 7.327e-05 4.065e-05 /
8852. HO2(13) + S(1838) ⇔ CH2(S)(25) + S(273) PDepNetwork #680
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -56.0-26.7-16.5-11.2
log10(k(10 bar)/[mole,m,s]) -56.0-26.7-16.5-11.2
Chebyshev(coeffs=[[-45.6563,-0.00117722,-0.000818836,-0.000454119],[42.9003,0.000890256,0.000618907,0.000342942],[0.562634,-0.000444055,-0.000308632,-0.000170946],[0.209613,0.000118954,8.26306e-05,4.57253e-05],[0.0749229,0.000187454,0.000130431,7.23764e-05],[0.025043,0.0001033,7.18714e-05,3.98766e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 91.74
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 92.72
! PDep reaction: PDepNetwork #680 ! Flux pairs: S(1838), S(273); HO2(13), CH2(S)(25); HO2(13)+S(1838)(+M)=CH2(S)(25)+S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.566e+01 -1.177e-03 -8.188e-04 -4.541e-04 / CHEB/ 4.290e+01 8.903e-04 6.189e-04 3.429e-04 / CHEB/ 5.626e-01 -4.441e-04 -3.086e-04 -1.709e-04 / CHEB/ 2.096e-01 1.190e-04 8.263e-05 4.573e-05 / CHEB/ 7.492e-02 1.875e-04 1.304e-04 7.238e-05 / CHEB/ 2.504e-02 1.033e-04 7.187e-05 3.988e-05 /
13551. S(273) ⇔ HBR(92) + S(162) PDepNetwork #1059
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.5-2.5+1.3+3.1
log10(k(10 bar)/[mole,m,s]) -12.5-1.5+2.3+4.1
Chebyshev(coeffs=[[-12.0654,1.99661,-0.00235252,-0.00129864],[16.2698,0.00459706,0.00318626,0.00175674],[-0.00484622,-0.00160099,-0.00110707,-0.000608],[0.0920361,2.7192e-05,1.66475e-05,7.16179e-06],[0.00308064,0.000128737,8.97991e-05,5.00325e-05],[-0.0525785,5.31615e-05,3.70727e-05,2.06475e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 35.01
G298 (kcal/mol) = 7.56
! PDep reaction: PDepNetwork #1059 ! Flux pairs: S(273), HBR(92); S(273), S(162); S(273)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.207e+01 1.997e+00 -2.353e-03 -1.299e-03 / CHEB/ 1.627e+01 4.597e-03 3.186e-03 1.757e-03 / CHEB/ -4.846e-03 -1.601e-03 -1.107e-03 -6.080e-04 / CHEB/ 9.204e-02 2.719e-05 1.665e-05 7.162e-06 / CHEB/ 3.081e-03 1.287e-04 8.980e-05 5.003e-05 / CHEB/ -5.258e-02 5.316e-05 3.707e-05 2.065e-05 /
13663. F(37) + H2(10) ⇔ H(8) + HF(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.4+8.7+8.8
Arrhenius(A=(8.02387e+10,'cm^3/(mol*s)'), n=1.18301, Ea=(0.0691356,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] family: H_Abstraction""")
H298 (kcal/mol) = -31.91
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -31.84
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); H2(10), H(8); ! Fitted to 50 data points; dA = *|/ 1.00957, dn = +|- 0.00125137, dEa = +|- 0.0068099 kJ/molMatched reaction 3452 F + H2-2 <=> FH + H-2 in ! H_Abstraction/training ! This reaction matched rate rule ! [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_3ClHINOS-u1_N-3ClHINOS->O_N-3ClH->Cl] ! family: H_Abstraction F(37)+H2(10)=H(8)+HF(38) 8.023870e+10 1.183 0.017
13664. H(8) + CH2Br(969) ⇔ HBR(92) + CH2(T)(18) Br_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.4+6.3+6.7
Arrhenius(A=(1.34604e+08,'cm^3/(mol*s)'), n=1.65014, Ea=(32.1137,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.05114, dn = +|- 0.00655201, dEa = +|- 0.0356558 kJ/molMatched reaction 79 CH2Br + H <=> BrH-2 + CH2-2 in Br_Abstraction/training This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0] family: Br_Abstraction""")
H298 (kcal/mol) = -6.77
S298 (cal/mol*K) = 3.37
G298 (kcal/mol) = -7.78
! Template reaction: Br_Abstraction ! Flux pairs: CH2Br(969), CH2(T)(18); H(8), HBR(92); ! Fitted to 50 data points; dA = *|/ 1.05114, dn = +|- 0.00655201, dEa = +|- 0.0356558 kJ/molMatched reaction 79 CH2Br + H <=> BrH-2 + CH2-2 in ! Br_Abstraction/training ! This reaction matched rate rule [Root_N-1R->H_3R->H_1BrCClFINOPSSi->C_N-1C-u0] ! family: Br_Abstraction H(8)+CH2Br(969)=HBR(92)+CH2(T)(18) 1.346040e+08 1.650 7.675
3670. S(127) ⇔ S(1324) PDepNetwork #495
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.7+4.3+6.5+7.2
log10(k(10 bar)/[mole,m,s]) -4.7+4.5+7.0+8.0
Chebyshev(coeffs=[[-4.0359,0.473974,-0.0646634,0.00248067],[12.7002,0.763432,-0.0750741,-0.0060435],[-0.706903,0.418958,-0.00223476,-0.0109718],[-0.351408,0.152486,0.0236601,-0.00424469],[-0.141267,0.0257032,0.0151906,0.00169796],[-0.0405635,-0.0095333,0.00253529,0.00211204]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -4.15
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -4.29
! PDep reaction: PDepNetwork #495 ! Flux pairs: S(127), S(1324); S(127)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.036e+00 4.740e-01 -6.466e-02 2.481e-03 / CHEB/ 1.270e+01 7.634e-01 -7.507e-02 -6.043e-03 / CHEB/ -7.069e-01 4.190e-01 -2.235e-03 -1.097e-02 / CHEB/ -3.514e-01 1.525e-01 2.366e-02 -4.245e-03 / CHEB/ -1.413e-01 2.570e-02 1.519e-02 1.698e-03 / CHEB/ -4.056e-02 -9.533e-03 2.535e-03 2.112e-03 /
8216. H(8) + CF3CCH(84) ⇔ S(1324) PDepNetwork #656
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+6.8+6.7+6.4
log10(k(10 bar)/[mole,m,s]) +4.3+6.7+7.0+6.9
Chebyshev(coeffs=[[10.8889,-0.794475,-0.167257,0.00818899],[1.90373,1.57246,-0.0884616,-0.0270934],[-0.442179,0.558245,0.0539258,-0.0131365],[-0.339192,0.0883456,0.0345796,0.00410005],[-0.131594,-0.0255764,0.00326155,0.00250369],[-0.02771,-0.0273877,-0.00358142,-0.000593817]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -45.67
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -39.31
! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(1324); CF3CCH(84), S(1324); H(8)+CF3CCH(84)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.089e+01 -7.945e-01 -1.673e-01 8.189e-03 / CHEB/ 1.904e+00 1.572e+00 -8.846e-02 -2.709e-02 / CHEB/ -4.422e-01 5.582e-01 5.393e-02 -1.314e-02 / CHEB/ -3.392e-01 8.835e-02 3.458e-02 4.100e-03 / CHEB/ -1.316e-01 -2.558e-02 3.262e-03 2.504e-03 / CHEB/ -2.771e-02 -2.739e-02 -3.581e-03 -5.938e-04 /
13700. H(8) + CH2Br(969) ⇔ HBR(92) + CH2(S)(25) PDepNetwork #1060
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+6.4+6.5+6.5
log10(k(10 bar)/[mole,m,s]) +5.6+6.3+6.5+6.5
Chebyshev(coeffs=[[11.6851,-0.381585,-0.182588,-0.0412799],[0.974864,0.335587,0.146189,0.0201818],[-0.0731644,0.0486989,0.0322088,0.0144744],[-0.0460453,-0.00702378,-0.000256805,0.00293662],[-0.0213693,-0.00768332,-0.00349348,-0.0004435],[-0.00886215,-0.00330069,-0.0018281,-0.000568206]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 2.21
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = 1.63
! PDep reaction: PDepNetwork #1060 ! Flux pairs: CH2Br(969), CH2(S)(25); H(8), HBR(92); H(8)+CH2Br(969)(+M)=HBR(92)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.169e+01 -3.816e-01 -1.826e-01 -4.128e-02 / CHEB/ 9.749e-01 3.356e-01 1.462e-01 2.018e-02 / CHEB/ -7.316e-02 4.870e-02 3.221e-02 1.447e-02 / CHEB/ -4.605e-02 -7.024e-03 -2.568e-04 2.937e-03 / CHEB/ -2.137e-02 -7.683e-03 -3.493e-03 -4.435e-04 / CHEB/ -8.862e-03 -3.301e-03 -1.828e-03 -5.682e-04 /
13925. O2(4) + S(1324) ⇔ S(3918) PDepNetwork #1086
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+5.5+4.7+4.0
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.5+4.9
Chebyshev(coeffs=[[11.6843,0.887151,-0.133106,0.0160802],[-1.35202,0.907311,0.0199882,-0.0336047],[-0.597564,0.19823,0.0760792,-0.00448576],[-0.203512,-0.00288669,0.0224582,0.00957118],[-0.0918675,-0.00203596,-0.00140225,0.00407235],[-0.0598663,0.0043783,0.00114506,0.000834069]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.27
S298 (cal/mol*K) = -38.95
G298 (kcal/mol) = -20.66
! PDep reaction: PDepNetwork #1086 ! Flux pairs: O2(4), S(3918); S(1324), S(3918); O2(4)+S(1324)(+M)=S(3918)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 8.872e-01 -1.331e-01 1.608e-02 / CHEB/ -1.352e+00 9.073e-01 1.999e-02 -3.360e-02 / CHEB/ -5.976e-01 1.982e-01 7.608e-02 -4.486e-03 / CHEB/ -2.035e-01 -2.887e-03 2.246e-02 9.571e-03 / CHEB/ -9.187e-02 -2.036e-03 -1.402e-03 4.072e-03 / CHEB/ -5.987e-02 4.378e-03 1.145e-03 8.341e-04 /
10568. H(8) + FCBr(2948) ⇔ HF(38) + CH2Br(969) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+0.9+3.4+5.0
Arrhenius(A=(1.57538e-15,'m^3/(mol*s)'), n=6.62238, Ea=(80.4687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15717456069730484, var=3.156661768269706, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F""")
H298 (kcal/mol) = -27.49
S298 (cal/mol*K) = 11.38
G298 (kcal/mol) = -30.88
! Template reaction: F_Abstraction ! Flux pairs: H(8), HF(38); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_N-4R!H->F H(8)+FCBr(2948)=HF(38)+CH2Br(969) 1.575380e-09 6.622 19.232
10602. FCBr(2948) + S(129) ⇔ CH2Br(969) + S(125) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8-2.8+0.5+2.3
Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(149.733,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = 0.76
G298 (kcal/mol) = -10.36
! Template reaction: F_Abstraction ! Flux pairs: S(129), S(125); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 FCBr(2948)+S(129)=CH2Br(969)+S(125) 8.676880e-02 4.024 35.787
10829. CH2Br(969) + S(140) ⇔ FCBr(2948) + S(1362) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.5+7.6+7.6
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(12.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -39.31
S298 (cal/mol*K) = -13.07
G298 (kcal/mol) = -35.41
! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CH2Br(969), FCBr(2948); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+S(140)=FCBr(2948)+S(1362) 5.748540e+15 -0.546 2.870
14243. H(8) + S(140) ⇔ HF(38) + S(1362) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.6+7.4
Arrhenius(A=(4.23e+15,'m^3/(mol*s)'), n=-2.4, Ea=(11.7831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -66.79
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = -66.29
! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); H(8), HF(38); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R_3Br1sF1s->F1s_Ext-1R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 3.0 H(8)+S(140)=HF(38)+S(1362) 4.230000e+21 -2.400 2.816
14257. FCBr(2948) ⇔ F(37) + CH2Br(969) PDepNetwork #1115
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.6-11.6-4.4-1.1
log10(k(10 bar)/[mole,m,s]) -33.6-10.6-3.4-0.1
Chebyshev(coeffs=[[-31.8375,1.99523,-0.00330962,-0.00182977],[33.4848,0.00196944,0.00136624,0.000754385],[-0.44644,0.00112749,0.000782129,0.000431824],[-0.213626,0.000390453,0.000271109,0.000149917],[-0.0961246,9.29041e-05,6.46822e-05,3.5928e-05],[-0.0422927,3.87038e-06,2.81816e-06,1.67819e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 108.62
S298 (cal/mol*K) = 35.20
G298 (kcal/mol) = 98.13
! PDep reaction: PDepNetwork #1115 ! Flux pairs: FCBr(2948), F(37); FCBr(2948), CH2Br(969); FCBr(2948)(+M)=F(37)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.184e+01 1.995e+00 -3.310e-03 -1.830e-03 / CHEB/ 3.348e+01 1.969e-03 1.366e-03 7.544e-04 / CHEB/ -4.464e-01 1.127e-03 7.821e-04 4.318e-04 / CHEB/ -2.136e-01 3.905e-04 2.711e-04 1.499e-04 / CHEB/ -9.612e-02 9.290e-05 6.468e-05 3.593e-05 / CHEB/ -4.229e-02 3.870e-06 2.818e-06 1.678e-06 /
15031. S(129) + S(140) ⇔ S(125) + S(1362) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(5.54891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -49.44
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -45.77
! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); S(129), S(125); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 S(129)+S(140)=S(125)+S(1362) 5.748540e+15 -0.546 1.326
15114. CF3O(48) + CH2Br(969) ⇔ CF2O(49) + FCBr(2948) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.1+8.0+8.0
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -83.01
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = -81.46
! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CH2Br(969), FCBr(2948); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CH2Br(969)=CF2O(49)+FCBr(2948) 5.748540e+15 -0.546 0.000
15148. O2(157) + S(1362) ⇔ O2(4) + S(1362) PDepNetwork #1183
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+5.2+5.6+5.8
log10(k(10 bar)/[mole,m,s]) +4.4+5.2+5.6+5.8
Chebyshev(coeffs=[[10.7307,-0.00202514,-0.00140827,-0.000780684],[0.987958,-0.000203733,-0.000141529,-7.83249e-05],[0.239147,-0.00048747,-0.000338652,-0.000187432],[0.0339772,1.68872e-05,1.17593e-05,6.5336e-06],[-0.0109526,9.66708e-05,6.7194e-05,3.72221e-05],[-0.0148199,0.000103458,7.18668e-05,3.97694e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1183 ! Flux pairs: S(1362), S(1362); O2(157), O2(4); O2(157)+S(1362)(+M)=O2(4)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.073e+01 -2.025e-03 -1.408e-03 -7.807e-04 / CHEB/ 9.880e-01 -2.037e-04 -1.415e-04 -7.832e-05 / CHEB/ 2.391e-01 -4.875e-04 -3.387e-04 -1.874e-04 / CHEB/ 3.398e-02 1.689e-05 1.176e-05 6.534e-06 / CHEB/ -1.095e-02 9.667e-05 6.719e-05 3.722e-05 / CHEB/ -1.482e-02 1.035e-04 7.187e-05 3.977e-05 / DUPLICATE
15405. O2(157) + S(1362) ⇔ O2(4) + S(1362) PDepNetwork #1182
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+5.9+6.1+6.1
log10(k(10 bar)/[mole,m,s]) +4.9+5.8+6.0+6.1
Chebyshev(coeffs=[[11.0269,-0.254406,-0.142345,-0.0505001],[1.15989,0.198437,0.102687,0.0281624],[0.0238321,0.0470909,0.0262314,0.00929503],[-0.05049,-0.0297936,-0.0113306,0.000848924],[-0.0276247,-0.00034963,-0.000992949,-0.000938794],[-0.020209,0.00483359,0.00178284,-0.000148044]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1182 ! Flux pairs: S(1362), S(1362); O2(157), O2(4); O2(157)+S(1362)(+M)=O2(4)+S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.103e+01 -2.544e-01 -1.423e-01 -5.050e-02 / CHEB/ 1.160e+00 1.984e-01 1.027e-01 2.816e-02 / CHEB/ 2.383e-02 4.709e-02 2.623e-02 9.295e-03 / CHEB/ -5.049e-02 -2.979e-02 -1.133e-02 8.489e-04 / CHEB/ -2.762e-02 -3.496e-04 -9.929e-04 -9.388e-04 / CHEB/ -2.021e-02 4.834e-03 1.783e-03 -1.480e-04 / DUPLICATE
15566. S(3312) ⇔ S(1362) PDepNetwork #1201
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+9.0+8.6+7.9
log10(k(10 bar)/[mole,m,s]) +9.3+10.1+9.8+9.4
Chebyshev(coeffs=[[7.86783,2.15481,-0.120223,-0.0366375],[0.576255,0.629915,0.0102519,0.0300452],[-0.677367,0.364322,-0.0261422,-0.00172778],[-0.368025,0.193713,-0.0023071,-0.0081583],[-0.178467,0.0718018,0.0130303,-0.00473421],[-0.0749117,0.00656228,0.0132256,0.000237056]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -58.27
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -55.19
! PDep reaction: PDepNetwork #1201 ! Flux pairs: S(3312), S(1362); S(3312)(+M)=S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.868e+00 2.155e+00 -1.202e-01 -3.664e-02 / CHEB/ 5.763e-01 6.299e-01 1.025e-02 3.005e-02 / CHEB/ -6.774e-01 3.643e-01 -2.614e-02 -1.728e-03 / CHEB/ -3.680e-01 1.937e-01 -2.307e-03 -8.158e-03 / CHEB/ -1.785e-01 7.180e-02 1.303e-02 -4.734e-03 / CHEB/ -7.491e-02 6.562e-03 1.323e-02 2.371e-04 /
9148. CF2(43) + CF3CCH(84) ⇔ S(1931) PDepNetwork #562
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+6.5+5.5+4.9
log10(k(10 bar)/[mole,m,s]) +7.7+7.0+6.3+5.7
Chebyshev(coeffs=[[12.8459,0.665448,-0.0769063,0.000891034],[-1.53986,0.909445,-0.0428447,-0.0160077],[-0.681035,0.316906,0.0378413,-0.00887591],[-0.207148,0.0234199,0.0258446,0.00319884],[-0.0255305,-0.0311658,0.00139409,0.0028528],[0.00754591,-0.0122991,-0.00367003,-0.000515764]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -45.22
S298 (cal/mol*K) = -39.61
G298 (kcal/mol) = -33.42
! PDep reaction: PDepNetwork #562 ! Flux pairs: CF2(43), S(1931); CF3CCH(84), S(1931); CF2(43)+CF3CCH(84)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.285e+01 6.654e-01 -7.691e-02 8.910e-04 / CHEB/ -1.540e+00 9.094e-01 -4.284e-02 -1.601e-02 / CHEB/ -6.810e-01 3.169e-01 3.784e-02 -8.876e-03 / CHEB/ -2.071e-01 2.342e-02 2.584e-02 3.199e-03 / CHEB/ -2.553e-02 -3.117e-02 1.394e-03 2.853e-03 / CHEB/ 7.546e-03 -1.230e-02 -3.670e-03 -5.158e-04 /
11678. S(2617) ⇔ S(1931) PDepNetwork #889
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+6.2+6.1+5.8
log10(k(10 bar)/[mole,m,s]) +6.1+7.6+7.7+7.5
Chebyshev(coeffs=[[4.10927,2.70212,-0.257463,-0.0309723],[2.35854,0.833732,0.104504,-1.62665e-05],[-0.869963,0.143369,0.0136447,-0.00443196],[-0.167482,0.0200463,-0.000806681,-0.00448658],[-0.0562535,0.0347521,0.00608932,-0.00121753],[-0.0689242,0.0302744,0.0102985,0.000644088]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -43.55
S298 (cal/mol*K) = -17.48
G298 (kcal/mol) = -38.34
! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), S(1931); S(2617)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.109e+00 2.702e+00 -2.575e-01 -3.097e-02 / CHEB/ 2.359e+00 8.337e-01 1.045e-01 -1.627e-05 / CHEB/ -8.700e-01 1.434e-01 1.364e-02 -4.432e-03 / CHEB/ -1.675e-01 2.005e-02 -8.067e-04 -4.487e-03 / CHEB/ -5.625e-02 3.475e-02 6.089e-03 -1.218e-03 / CHEB/ -6.892e-02 3.027e-02 1.030e-02 6.441e-04 /
1556. CH3(19) + S(641) ⇔ CH4(3) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.4
Arrhenius(A=(3e+06,'m^3/(mol*s)'), n=-3.66973e-09, Ea=(4.85647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C""")
H298 (kcal/mol) = -62.91
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -60.84
! Template reaction: Disproportionation ! Flux pairs: CH3(19), CH4(3); S(641), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_4C-u1_N-Sp-2R!H-1R!H_5R!H->C CH3(19)+S(641)=CH4(3)+CF3CCH(84) 3.000000e+12 -0.000 1.161
1574. S(130) + S(641) ⇔ CF3CCH(84) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(1.12399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -68.68
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -66.53
! Template reaction: Disproportionation ! Flux pairs: S(130), CF3CCH(84); S(641), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(130)+S(641)=CF3CCH(84)+2-BTP(1) 2.000000e+12 0.000 0.269
3669. S(127) ⇔ S(641) PDepNetwork #495
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.2+2.3+4.3+5.0
log10(k(10 bar)/[mole,m,s]) -6.0+3.0+5.3+6.1
Chebyshev(coeffs=[[-6.01696,1.14924,-0.181316,0.0210258],[12.5516,1.11835,0.0225459,-0.032117],[-0.89326,0.326028,0.0626591,0.000606437],[-0.367709,0.0408307,0.0173952,0.00639677],[-0.10184,-0.0125346,-0.00189851,0.00047315],[-0.00791708,-0.00682609,-0.00199508,-0.00133305]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -0.54
G298 (kcal/mol) = -0.39
! PDep reaction: PDepNetwork #495 ! Flux pairs: S(127), S(641); S(127)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.017e+00 1.149e+00 -1.813e-01 2.103e-02 / CHEB/ 1.255e+01 1.118e+00 2.255e-02 -3.212e-02 / CHEB/ -8.933e-01 3.260e-01 6.266e-02 6.064e-04 / CHEB/ -3.677e-01 4.083e-02 1.740e-02 6.397e-03 / CHEB/ -1.018e-01 -1.253e-02 -1.899e-03 4.732e-04 / CHEB/ -7.917e-03 -6.826e-03 -1.995e-03 -1.333e-03 /
4227. BR(90) + S(641) ⇔ HBR(92) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+5.8+6.0
Arrhenius(A=(4.58144e+12,'m^3/(mol*s)'), n=-1.61326, Ea=(50.0133,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20314751278159526, var=0.5189302333920458, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN""")
H298 (kcal/mol) = -45.34
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -45.52
! Template reaction: Disproportionation ! Flux pairs: BR(90), HBR(92); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+S(641)=HBR(92)+CF3CCH(84) 4.581440e+18 -1.613 11.953
4772. CH2(T)(18) + S(641) ⇔ CH3(19) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.2
Arrhenius(A=(1.81e+06,'m^3/(mol*s)'), n=8.75878e-09, Ea=(1.82593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_Ext-1R!H-R_N-4C-u1',), comment="""Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1""")
H298 (kcal/mol) = -68.54
S298 (cal/mol*K) = -5.32
G298 (kcal/mol) = -66.95
! Template reaction: Disproportionation ! Flux pairs: CH2(T)(18), CH3(19); S(641), CF3CCH(84); ! Estimated from node Root_4R->C_Ext-1R!H-R_N-4C-u1 CH2(T)(18)+S(641)=CH3(19)+CF3CCH(84) 1.810000e+12 0.000 0.436
5121. HCCO(21) + S(641) ⇔ CH2CO(28) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(2.1444,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -64.26
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -63.12
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CF3CCH(84); S(641), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing HCCO(21)+S(641)=CH2CO(28)+CF3CCH(84) 2.000000e+12 0.000 0.513
5131. OH(2) + S(641) ⇔ H2O(5) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+06,'m^3/(mol*s)'), n=-2.43167e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN""")
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -75.53
! Template reaction: Disproportionation ! Flux pairs: OH(2), H2O(5); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_4BrHO->O_N-Sp-2R!H-1CN OH(2)+S(641)=H2O(5)+CF3CCH(84) 5.000000e+12 -0.000 0.000
5133. CF3(45) + S(641) ⇔ CHF3(42) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(2.28562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -63.75
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = -61.89
! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF3(45)+S(641)=CHF3(42)+CF3CCH(84) 2.000000e+12 0.000 0.546
5137. CH2Br(969) + S(641) ⇔ CBr(425) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(26224,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C""")
H298 (kcal/mol) = -58.11
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = -55.23
! Template reaction: Disproportionation ! Flux pairs: CH2Br(969), CBr(425); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2Br(969)+S(641)=CBr(425)+CF3CCH(84) 2.622400e+10 0.521 0.000
6160. S(1900) ⇔ CF3(45) + S(641) PDepNetwork #555
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.3-9.2-1.6+1.6
log10(k(10 bar)/[mole,m,s]) -33.3-9.1-1.3+2.1
Chebyshev(coeffs=[[-30.265,0.31351,-0.0513092,-0.00206243],[34.4932,0.526556,-0.0806126,-0.00486557],[-0.359611,0.330677,-0.039872,-0.00581213],[-0.34111,0.176553,-0.0107413,-0.00556198],[-0.230701,0.0889831,0.00456725,-0.004794],[-0.136574,0.041139,0.0119825,-0.00396351]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 105.99
S298 (cal/mol*K) = 43.91
G298 (kcal/mol) = 92.90
! PDep reaction: PDepNetwork #555 ! Flux pairs: S(1900), CF3(45); S(1900), S(641); S(1900)(+M)=CF3(45)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.026e+01 3.135e-01 -5.131e-02 -2.062e-03 / CHEB/ 3.449e+01 5.266e-01 -8.061e-02 -4.866e-03 / CHEB/ -3.596e-01 3.307e-01 -3.987e-02 -5.812e-03 / CHEB/ -3.411e-01 1.766e-01 -1.074e-02 -5.562e-03 / CHEB/ -2.307e-01 8.898e-02 4.567e-03 -4.794e-03 / CHEB/ -1.366e-01 4.114e-02 1.198e-02 -3.964e-03 /
6238. H(8) + S(641) ⇔ H2(10) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.27916e+06,'m^3/(mol*s)'), n=-8.25368e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-8.282333202783488e-10, var=0.9639738046065783, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C""")
H298 (kcal/mol) = -62.14
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -61.77
! Template reaction: Disproportionation ! Flux pairs: H(8), H2(10); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O_5R!H->C H(8)+S(641)=H2(10)+CF3CCH(84) 1.279160e+12 -0.000 0.000
6705. C2H(22) + S(641) ⇔ C2H2(23) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(27604.4,'m^3/(mol*s)'), n=0.515881, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.41877703166918656, var=0.5880255709619887, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C""")
H298 (kcal/mol) = -91.27
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -88.88
! Template reaction: Disproportionation ! Flux pairs: C2H(22), CF3CCH(84); S(641), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C C2H(22)+S(641)=C2H2(23)+CF3CCH(84) 2.760440e+10 0.516 0.000
6709. F(37) + S(641) ⇔ HF(38) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=2.33666e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C""")
H298 (kcal/mol) = -94.05
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -93.61
! Template reaction: Disproportionation ! Flux pairs: F(37), HF(38); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R_5R!H->C F(37)+S(641)=HF(38)+CF3CCH(84) 1.000000e+13 0.000 0.000
6842. O2(4) + S(641) ⇔ HO2(13) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.7+4.9+4.9
Arrhenius(A=(5.2e+09,'m^3/(mol*s)'), n=-1.26, Ea=(23.4569,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -7.10
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -7.30
! Template reaction: Disproportionation ! Flux pairs: O2(4), HO2(13); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_1R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(641)=HO2(13)+CF3CCH(84) 5.200000e+15 -1.260 5.606
6861. S(164) + S(641) ⇔ CF3CCH(84) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(15.4556,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -55.01
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R S(164)+S(641)=CF3CCH(84)+S(140) 1.545560e+07 1.757 0.000
6912. HCO(17) + S(641) ⇔ CH2O(20) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(26224,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C""")
H298 (kcal/mol) = -46.24
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -44.34
! Template reaction: Disproportionation ! Flux pairs: HCO(17), CF3CCH(84); S(641), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C HCO(17)+S(641)=CH2O(20)+CF3CCH(84) 2.622400e+10 0.521 0.000
7228. C2H5(32) + S(641) ⇔ C2H6(31) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(3.97286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -56.20
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H5(32)+S(641)=C2H6(31)+CF3CCH(84) 2.000000e+12 0.000 0.950
7521. O(9) + S(641) ⇔ OH(2) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.7+7.0+7.2
Arrhenius(A=(5522.51,'m^3/(mol*s)'), n=1.06688, Ea=(4.27424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C""")
H298 (kcal/mol) = -60.74
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -60.87
! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(641), CF3CCH(84); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_1CN->C O(9)+S(641)=OH(2)+CF3CCH(84) 5.522510e+09 1.067 1.022
8129. C2H3(29) + S(641) ⇔ C2H4(30) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(1.18275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -68.37
S298 (cal/mol*K) = -8.48
G298 (kcal/mol) = -65.85
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), CF3CCH(84); S(641), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing C2H3(29)+S(641)=C2H4(30)+CF3CCH(84) 2.000000e+12 0.000 0.283
8215. H(8) + CF3CCH(84) ⇔ S(641) PDepNetwork #656
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.6+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +5.2+5.3+4.8+4.5
Chebyshev(coeffs=[[10.2575,0.993951,-0.147104,0.0113768],[-0.178229,0.779809,0.069723,-0.0313749],[-0.539716,0.115041,0.0551673,0.0093887],[-0.166371,-0.0146535,-0.00959308,0.00852264],[-0.0135492,-0.00196209,-0.014381,-0.00269859],[0.021759,0.00804608,-0.000160123,-0.00385816]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.06
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -35.40
! PDep reaction: PDepNetwork #656 ! Flux pairs: H(8), S(641); CF3CCH(84), S(641); H(8)+CF3CCH(84)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.026e+01 9.940e-01 -1.471e-01 1.138e-02 / CHEB/ -1.782e-01 7.798e-01 6.972e-02 -3.137e-02 / CHEB/ -5.397e-01 1.150e-01 5.517e-02 9.389e-03 / CHEB/ -1.664e-01 -1.465e-02 -9.593e-03 8.523e-03 / CHEB/ -1.355e-02 -1.962e-03 -1.438e-02 -2.699e-03 / CHEB/ 2.176e-02 8.046e-03 -1.601e-04 -3.858e-03 /
9902. CH3O(27) + S(641) ⇔ CH3OH(26) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(10877.4,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S""")
H298 (kcal/mol) = -63.10
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -62.05
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH3OH(26); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CH3O(27)+S(641)=CH3OH(26)+CF3CCH(84) 1.087740e+10 0.590 0.000
9904. CH2OH(33) + S(641) ⇔ CH3OH(26) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(26224,'m^3/(mol*s)'), n=0.520794, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2289724588916703, var=0.21444319771196263, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C""")
H298 (kcal/mol) = -54.01
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -52.26
! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C CH2OH(33)+S(641)=CH3OH(26)+CF3CCH(84) 2.622400e+10 0.521 0.000
11466. HO2(13) + S(641) ⇔ H2O2(14) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(10877.4,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S""")
H298 (kcal/mol) = -45.45
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -44.33
! Template reaction: Disproportionation ! Flux pairs: HO2(13), H2O2(14); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S HO2(13)+S(641)=H2O2(14)+CF3CCH(84) 1.087740e+10 0.590 0.000
12067. CH2CO(28) + CF3CCH(84) ⇔ HCCO(21) + S(641) PDepNetwork #543
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.8-9.8-4.9-2.7
log10(k(10 bar)/[mole,m,s]) -25.2-9.9-5.0-2.8
Chebyshev(coeffs=[[-16.9275,-0.593852,-0.22997,-0.0250683],[21.6512,0.552143,0.156859,-0.0262455],[0.0533008,0.00342658,0.0412935,0.0274447],[-0.121251,-0.0524072,-0.0124912,0.0108633],[-0.105595,0.00988647,-0.000618364,-0.00206438],[-0.062279,0.033375,0.0125992,-0.000886867]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 64.26
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = 63.12
! PDep reaction: PDepNetwork #543 ! Flux pairs: CF3CCH(84), S(641); CH2CO(28), HCCO(21); CH2CO(28)+CF3CCH(84)(+M)=HCCO(21)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.693e+01 -5.939e-01 -2.300e-01 -2.507e-02 / CHEB/ 2.165e+01 5.521e-01 1.569e-01 -2.625e-02 / CHEB/ 5.330e-02 3.427e-03 4.129e-02 2.744e-02 / CHEB/ -1.213e-01 -5.241e-02 -1.249e-02 1.086e-02 / CHEB/ -1.056e-01 9.886e-03 -6.184e-04 -2.064e-03 / CHEB/ -6.228e-02 3.338e-02 1.260e-02 -8.869e-04 /
12335. CH2CHO(35) + S(641) ⇔ CH3CHO(36) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.0+6.1+6.1
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(6.61716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -52.81
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -51.67
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CF3CCH(84); S(641), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CH2CHO(35)+S(641)=CH3CHO(36)+CF3CCH(84) 2.000000e+12 0.000 1.582
12337. CH3CO(34) + S(641) ⇔ CH3CHO(36) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.8+6.0+6.0
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(9.82138,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -47.30
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -45.54
! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CH3CO(34)+S(641)=CH3CHO(36)+CF3CCH(84) 2.000000e+12 0.000 2.347
15671. S(641) ⇔ S(1324) PDepNetwork #1203
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.7+1.1+3.5+4.4
log10(k(10 bar)/[mole,m,s]) -9.1+1.3+4.2+5.3
Chebyshev(coeffs=[[-8.23876,-0.0293989,-0.247803,0.00642718],[14.1924,1.64992,0.0558265,-0.0260275],[-0.736902,0.400911,0.0475144,0.00841123],[-0.385508,0.0605024,0.0032934,-0.000939546],[-0.124695,0.000109709,0.000769838,-0.00289069],[-0.0256685,-0.0065382,0.00199234,-3.58537e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -3.60
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -3.91
! PDep reaction: PDepNetwork #1203 ! Flux pairs: S(641), S(1324); S(641)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.239e+00 -2.940e-02 -2.478e-01 6.427e-03 / CHEB/ 1.419e+01 1.650e+00 5.583e-02 -2.603e-02 / CHEB/ -7.369e-01 4.009e-01 4.751e-02 8.411e-03 / CHEB/ -3.855e-01 6.050e-02 3.293e-03 -9.395e-04 / CHEB/ -1.247e-01 1.097e-04 7.698e-04 -2.891e-03 / CHEB/ -2.567e-02 -6.538e-03 1.992e-03 -3.585e-05 /
15687. CF3(45) + C2H2(23) ⇔ S(127) PDepNetwork #1204
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.9+2.1+2.6+2.7
log10(k(10 bar)/[mole,m,s]) -1.4+2.4+3.2+3.4
Chebyshev(coeffs=[[4.91759,-0.173804,-0.209531,0.00529703],[4.43615,1.55136,0.0801931,-0.0283138],[-0.417762,0.328055,0.0626271,0.0103123],[-0.254823,0.0177091,0.0041858,0.002322],[-0.0711958,-0.0142632,-0.00264614,-0.00152921],[0.00130638,-0.00821892,-0.000476735,0.000294404]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.18
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = -22.21
! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(127); C2H2(23), S(127); CF3(45)+C2H2(23)(+M)=S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.918e+00 -1.738e-01 -2.095e-01 5.297e-03 / CHEB/ 4.436e+00 1.551e+00 8.019e-02 -2.831e-02 / CHEB/ -4.178e-01 3.281e-01 6.263e-02 1.031e-02 / CHEB/ -2.548e-01 1.771e-02 4.186e-03 2.322e-03 / CHEB/ -7.120e-02 -1.426e-02 -2.646e-03 -1.529e-03 / CHEB/ 1.306e-03 -8.219e-03 -4.767e-04 2.944e-04 /
15624. H(8) + CF3CCH(84) ⇔ CF3(45) + C2H2(23) PDepNetwork #655
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+6.8+7.4+7.7
log10(k(10 bar)/[mole,m,s]) +4.7+6.6+7.4+7.7
Chebyshev(coeffs=[[11.348,-0.688899,-0.141819,-0.00306794],[2.42117,0.713474,0.127297,-0.0133646],[0.161276,0.00894708,0.020768,0.0185018],[0.000712744,-0.0235244,-0.0168903,-0.00378125],[0.00397498,-0.00639283,0.00403942,-0.0045196],[0.00763831,-0.00879882,0.00538664,0.00251515]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.34
S298 (cal/mol*K) = 11.62
G298 (kcal/mol) = -12.80
! PDep reaction: PDepNetwork #655 ! Flux pairs: CF3CCH(84), C2H2(23); H(8), CF3(45); H(8)+CF3CCH(84)(+M)=CF3(45)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.135e+01 -6.889e-01 -1.418e-01 -3.068e-03 / CHEB/ 2.421e+00 7.135e-01 1.273e-01 -1.336e-02 / CHEB/ 1.613e-01 8.947e-03 2.077e-02 1.850e-02 / CHEB/ 7.127e-04 -2.352e-02 -1.689e-02 -3.781e-03 / CHEB/ 3.975e-03 -6.393e-03 4.039e-03 -4.520e-03 / CHEB/ 7.638e-03 -8.799e-03 5.387e-03 2.515e-03 /
15688. CF3(45) + C2H2(23) ⇔ S(1324) PDepNetwork #1204
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.5+1.8+2.7+2.8
log10(k(10 bar)/[mole,m,s]) -3.6+1.5+2.9+3.3
Chebyshev(coeffs=[[3.5595,-1.25922,-0.28727,-0.00658575],[5.87111,2.04527,0.068954,-0.0169376],[-0.328141,0.44527,0.0375091,0.00220102],[-0.292835,0.0666129,0.0083339,-0.00473671],[-0.108916,-0.0078853,0.00510556,-0.000162294],[-0.0233831,-0.01825,0.000470854,0.00122557]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -36.33
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -26.50
! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(1324); C2H2(23), S(1324); CF3(45)+C2H2(23)(+M)=S(1324)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.560e+00 -1.259e+00 -2.873e-01 -6.586e-03 / CHEB/ 5.871e+00 2.045e+00 6.895e-02 -1.694e-02 / CHEB/ -3.281e-01 4.453e-01 3.751e-02 2.201e-03 / CHEB/ -2.928e-01 6.661e-02 8.334e-03 -4.737e-03 / CHEB/ -1.089e-01 -7.885e-03 5.106e-03 -1.623e-04 / CHEB/ -2.338e-02 -1.825e-02 4.709e-04 1.226e-03 /
15640. CHF3(42) + C2H(22) ⇔ CF3(45) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.8
Arrhenius(A=(662000,'m^3/(mol*s)'), n=-2.59262e-09, Ea=(2.19448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN_Ext-1BrCClHIN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN_Ext-1BrCClHIN-R""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -26.99
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CHF3(42), CF3(45); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN_Ext-1BrCClHIN-R CHF3(42)+C2H(22)=CF3(45)+C2H2(23) 6.620000e+11 -0.000 0.524
15641. CF3(45) + C2H3(29) ⇔ CHF3(42) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.1+7.3
Arrhenius(A=(111.249,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -70.06
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -67.37
! Template reaction: Disproportionation ! Flux pairs: CF3(45), CHF3(42); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CF3(45)+C2H3(29)=CHF3(42)+C2H2(23) 1.112486e+08 1.589 0.000
15686. CF3(45) + C2H2(23) ⇔ S(641) PDepNetwork #1204
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+4.4+4.2+4.0
log10(k(10 bar)/[mole,m,s]) +3.3+4.9+5.0+4.9
Chebyshev(coeffs=[[8.81209,0.692132,-0.0689822,0.00377698],[1.76039,0.932148,-0.0241197,-0.0112113],[-0.559615,0.3166,0.047413,-0.00459413],[-0.250057,0.022226,0.0258189,0.00511106],[-0.053069,-0.0338835,-0.000359263,0.00286347],[0.0152988,-0.0187723,-0.00486839,-0.00059742]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = -33.99
G298 (kcal/mol) = -22.60
! PDep reaction: PDepNetwork #1204 ! Flux pairs: CF3(45), S(641); C2H2(23), S(641); CF3(45)+C2H2(23)(+M)=S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.812e+00 6.921e-01 -6.898e-02 3.777e-03 / CHEB/ 1.760e+00 9.321e-01 -2.412e-02 -1.121e-02 / CHEB/ -5.596e-01 3.166e-01 4.741e-02 -4.594e-03 / CHEB/ -2.501e-01 2.223e-02 2.582e-02 5.111e-03 / CHEB/ -5.307e-02 -3.388e-02 -3.593e-04 2.863e-03 / CHEB/ 1.530e-02 -1.877e-02 -4.868e-03 -5.974e-04 /
15711. C2H3(29) + S(164) ⇔ C2H2(23) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(30.9112,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -60.49
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(164)=C2H2(23)+S(140) 3.091120e+07 1.757 0.000
15892. HO2(13) + 2-BTP(1) ⇔ OH(2) + S(161) PDepNetwork #82
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.3+4.1+4.9+5.3
log10(k(10 bar)/[mole,m,s]) +1.8+3.8+4.7+5.2
Chebyshev(coeffs=[[8.42544,-0.668342,-0.243807,-0.0249258],[2.78388,0.523408,0.117281,-0.0352763],[0.223417,0.03389,0.0583179,0.0238871],[0.0916446,0.0515448,0.0220792,0.00834837],[0.0303677,0.0293102,0.014037,0.00354011],[-0.00691655,-0.00973152,0.000196076,0.00353376]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.69
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -18.78
! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(161); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(161)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.425e+00 -6.683e-01 -2.438e-01 -2.493e-02 / CHEB/ 2.784e+00 5.234e-01 1.173e-01 -3.528e-02 / CHEB/ 2.234e-01 3.389e-02 5.832e-02 2.389e-02 / CHEB/ 9.164e-02 5.154e-02 2.208e-02 8.348e-03 / CHEB/ 3.037e-02 2.931e-02 1.404e-02 3.540e-03 / CHEB/ -6.917e-03 -9.732e-03 1.961e-04 3.534e-03 /
15893. HO2(13) + 2-BTP(1) ⇔ OH(2) + S(200) PDepNetwork #82
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.1-1.2+2.0+3.6
log10(k(10 bar)/[mole,m,s]) -10.2-1.3+1.9+3.6
Chebyshev(coeffs=[[-2.82444,-0.190982,-0.117759,-0.0520843],[13.0647,0.0870872,0.0501205,0.0187216],[0.260756,0.01514,0.0111181,0.00656856],[0.0865346,0.0455475,0.026031,0.00957412],[0.0230981,0.0233457,0.0139877,0.00578406],[-0.00355358,-0.00354002,-0.00138099,0.000162906]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 36.98
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = 35.81
! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(200); HO2(13), OH(2); HO2(13)+2-BTP(1)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.824e+00 -1.910e-01 -1.178e-01 -5.208e-02 / CHEB/ 1.306e+01 8.709e-02 5.012e-02 1.872e-02 / CHEB/ 2.608e-01 1.514e-02 1.112e-02 6.569e-03 / CHEB/ 8.653e-02 4.555e-02 2.603e-02 9.574e-03 / CHEB/ 2.310e-02 2.335e-02 1.399e-02 5.784e-03 / CHEB/ -3.554e-03 -3.540e-03 -1.381e-03 1.629e-04 /
15894. HO2(13) + 2-BTP(1) ⇔ HO2(13) + S(164) PDepNetwork #82
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.3-3.7+0.5+2.5
log10(k(10 bar)/[mole,m,s]) -16.4-3.8+0.4+2.5
Chebyshev(coeffs=[[-8.66165,-0.118265,-0.0768879,-0.0378254],[18.3729,0.0362458,0.022901,0.010631],[0.0497103,0.00866216,0.00597106,0.00325471],[0.00248237,0.0355065,0.0218527,0.0095947],[-0.00745626,0.019732,0.0123426,0.00561472],[-0.0134974,-0.00110018,-0.000429726,5.75177e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #82 ! Flux pairs: 2-BTP(1), S(164); HO2(13), HO2(13); HO2(13)+2-BTP(1)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.662e+00 -1.183e-01 -7.689e-02 -3.783e-02 / CHEB/ 1.837e+01 3.625e-02 2.290e-02 1.063e-02 / CHEB/ 4.971e-02 8.662e-03 5.971e-03 3.255e-03 / CHEB/ 2.482e-03 3.551e-02 2.185e-02 9.595e-03 / CHEB/ -7.456e-03 1.973e-02 1.234e-02 5.615e-03 / CHEB/ -1.350e-02 -1.100e-03 -4.297e-04 5.752e-05 /
6532. O2(157) + CH2O(20) ⇔ O(9) + S(1993) PDepNetwork #576
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.4-17.6-9.9-6.0
log10(k(10 bar)/[mole,m,s]) -39.4-17.6-9.9-6.0
Chebyshev(coeffs=[[-30.174,-6.38593e-05,-4.44494e-05,-2.46795e-05],[32.0012,-3.28656e-05,-2.28754e-05,-1.27004e-05],[0.423455,-1.18894e-05,-8.27518e-06,-4.5942e-06],[0.140212,-4.54731e-06,-3.16494e-06,-1.75705e-06],[0.0502876,-1.87773e-06,-1.30689e-06,-7.25515e-07],[0.0206854,-8.17146e-07,-5.68722e-07,-3.1572e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 61.38
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = 64.50
! PDep reaction: PDepNetwork #576 ! Flux pairs: CH2O(20), S(1993); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.017e+01 -6.386e-05 -4.445e-05 -2.468e-05 / CHEB/ 3.200e+01 -3.287e-05 -2.288e-05 -1.270e-05 / CHEB/ 4.235e-01 -1.189e-05 -8.275e-06 -4.594e-06 / CHEB/ 1.402e-01 -4.547e-06 -3.165e-06 -1.757e-06 / CHEB/ 5.029e-02 -1.878e-06 -1.307e-06 -7.255e-07 / CHEB/ 2.069e-02 -8.171e-07 -5.687e-07 -3.157e-07 / DUPLICATE
6548. O2(157) + CH2O(20) ⇔ O(9) + S(1993) PDepNetwork #575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.3-8.4-3.8-1.5
log10(k(10 bar)/[mole,m,s]) -22.3-8.4-3.8-1.5
Chebyshev(coeffs=[[-14.4138,-0.0157609,-0.0108586,-0.00592693],[20.2352,0.0138964,0.00953667,0.00517107],[0.0256942,0.000710924,0.000517923,0.000308556],[-0.0251923,4.87049e-05,3.53873e-05,2.10198e-05],[-0.0217452,-8.81531e-05,-6.0707e-05,-3.31098e-05],[-0.0145089,-6.6936e-05,-4.64336e-05,-2.5637e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 61.38
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = 64.50
! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), S(1993); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.441e+01 -1.576e-02 -1.086e-02 -5.927e-03 / CHEB/ 2.024e+01 1.390e-02 9.537e-03 5.171e-03 / CHEB/ 2.569e-02 7.109e-04 5.179e-04 3.086e-04 / CHEB/ -2.519e-02 4.870e-05 3.539e-05 2.102e-05 / CHEB/ -2.175e-02 -8.815e-05 -6.071e-05 -3.311e-05 / CHEB/ -1.451e-02 -6.694e-05 -4.643e-05 -2.564e-05 / DUPLICATE
15536. O2(4) + CH2(T)(18) ⇔ S(1993) PDepNetwork #230
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.5+1.1+1.1+1.2
log10(k(10 bar)/[mole,m,s]) +2.5+2.1+2.1+2.2
Chebyshev(coeffs=[[7.3681,1.99778,-0.00154527,-0.000856603],[-0.221982,0.00127697,0.000887357,0.000491328],[-0.0204691,0.000199188,0.000138725,7.7096e-05],[0.130549,-1.59298e-05,-1.10476e-05,-6.09706e-06],[0.0576951,3.83052e-06,2.66616e-06,1.48026e-06],[0.0277762,1.11083e-05,7.72758e-06,4.28659e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = -43.29
G298 (kcal/mol) = -82.39
! PDep reaction: PDepNetwork #230 ! Flux pairs: O2(4), S(1993); CH2(T)(18), S(1993); O2(4)+CH2(T)(18)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.368e+00 1.998e+00 -1.545e-03 -8.566e-04 / CHEB/ -2.220e-01 1.277e-03 8.874e-04 4.913e-04 / CHEB/ -2.047e-02 1.992e-04 1.387e-04 7.710e-05 / CHEB/ 1.305e-01 -1.593e-05 -1.105e-05 -6.097e-06 / CHEB/ 5.770e-02 3.831e-06 2.666e-06 1.480e-06 / CHEB/ 2.778e-02 1.111e-05 7.728e-06 4.287e-06 /
16164. CF2O(49) + C2H2(23) ⇔ CF2(43) + C2H2O(215) PDepNetwork #1233
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.0-12.0-5.0-1.6
log10(k(10 bar)/[mole,m,s]) -33.0-12.0-5.0-1.6
Chebyshev(coeffs=[[-24.1827,-0.0171198,-0.0118002,-0.00644594],[30.6685,0.0121279,0.00831476,0.00450087],[-0.0234177,0.00101564,0.000722249,0.000414916],[-0.0459441,0.000583574,0.00040478,0.00022346],[-0.0360695,0.000237208,0.00016521,9.18195e-05],[-0.0218109,7.15863e-05,5.01032e-05,2.80702e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 83.42
S298 (cal/mol*K) = 10.42
G298 (kcal/mol) = 80.31
! PDep reaction: PDepNetwork #1233 ! Flux pairs: C2H2(23), C2H2O(215); CF2O(49), CF2(43); CF2O(49)+C2H2(23)(+M)=CF2(43)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.418e+01 -1.712e-02 -1.180e-02 -6.446e-03 / CHEB/ 3.067e+01 1.213e-02 8.315e-03 4.501e-03 / CHEB/ -2.342e-02 1.016e-03 7.222e-04 4.149e-04 / CHEB/ -4.594e-02 5.836e-04 4.048e-04 2.235e-04 / CHEB/ -3.607e-02 2.372e-04 1.652e-04 9.182e-05 / CHEB/ -2.181e-02 7.159e-05 5.010e-05 2.807e-05 /
16239. F(37) + OH(2) ⇔ O(9) + HF(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] family: H_Abstraction""")
H298 (kcal/mol) = -33.30
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = -32.75
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); OH(2), O(9); ! Matched reaction 3100 F + HO-4 <=> O-2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_N-1R->O_N-1BrCClFHINS->I_1BrCClFHNS->F_N-3BrClHINOS->Br_N-3ClHINOS-u1] ! family: H_Abstraction F(37)+OH(2)=O(9)+HF(38) 2.000000e+13 0.000 0.000
16250. CH2CO(28) + C2H4(30) ⇔ HCCO(21) + C2H5(32) PDepNetwork #340
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.1-8.9-3.9-1.6
log10(k(10 bar)/[mole,m,s]) -26.1-9.5-4.2-1.7
Chebyshev(coeffs=[[-17.0798,-1.36229,-0.086133,0.00688055],[23.1521,0.93622,-0.0599871,-0.0166084],[-0.139373,0.399912,0.0447551,-0.0194227],[-0.196182,0.050403,0.0549106,-0.000612622],[-0.0866628,-0.0564127,0.0189953,0.00924691],[-0.00527992,-0.0411995,-0.00545202,0.00550169]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = 68.96
! PDep reaction: PDepNetwork #340 ! Flux pairs: CH2CO(28), HCCO(21); C2H4(30), C2H5(32); CH2CO(28)+C2H4(30)(+M)=HCCO(21)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.708e+01 -1.362e+00 -8.613e-02 6.881e-03 / CHEB/ 2.315e+01 9.362e-01 -5.999e-02 -1.661e-02 / CHEB/ -1.394e-01 3.999e-01 4.476e-02 -1.942e-02 / CHEB/ -1.962e-01 5.040e-02 5.491e-02 -6.126e-04 / CHEB/ -8.666e-02 -5.641e-02 1.900e-02 9.247e-03 / CHEB/ -5.280e-03 -4.120e-02 -5.452e-03 5.502e-03 /
16262. C2H(22) + S(427) ⇔ C2H2(23) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.206e+07,'m^3/(mol*s)'), n=2.07e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.6373354842722458e-09, var=1.5200504684685333e-17, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_Sp-5BrBrBrCCCClClClFFFNNNOOO#4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_Sp-5BrBrBrCCCClClClFFFNNNOOO#4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -95.05
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -91.53
! Template reaction: Disproportionation ! Flux pairs: C2H(22), S(1838); S(427), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_Sp-5BrBrBrCCCClClClFFFNNNOOO#4C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(427)=C2H2(23)+S(1838) 1.206000e+13 0.000 0.000
16555. CF3O(48) + S(129) ⇔ CF2O(49) + S(125) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.1+8.0+8.0
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -93.14
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -91.83
! Template reaction: Disproportionation-Y ! Flux pairs: S(129), S(125); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+S(129)=CF2O(49)+S(125) 5.748540e+15 -0.546 0.000
16721. BR(90) + C2H4(30) ⇔ CH2(T)(18) + CH2Br(969) PDepNetwork #754
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.2-9.4-2.5+0.9
log10(k(10 bar)/[mole,m,s]) -30.2-9.4-2.5+0.9
Chebyshev(coeffs=[[-21.3965,-0.00207377,-0.00144156,-0.000798655],[30.3845,-0.00150775,-0.00104698,-0.00057903],[0.0113851,-0.000578523,-0.000401547,-0.000221912],[-0.0428077,0.0002059,0.000143147,7.93239e-05],[-0.0263922,0.000456583,0.000316975,0.000175234],[-0.0132213,0.000375937,0.000260781,0.000143978]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 93.94
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = 89.25
! PDep reaction: PDepNetwork #754 ! Flux pairs: C2H4(30), CH2Br(969); BR(90), CH2(T)(18); BR(90)+C2H4(30)(+M)=CH2(T)(18)+CH2Br(969)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.140e+01 -2.074e-03 -1.442e-03 -7.987e-04 / CHEB/ 3.038e+01 -1.508e-03 -1.047e-03 -5.790e-04 / CHEB/ 1.139e-02 -5.785e-04 -4.015e-04 -2.219e-04 / CHEB/ -4.281e-02 2.059e-04 1.431e-04 7.932e-05 / CHEB/ -2.639e-02 4.566e-04 3.170e-04 1.752e-04 / CHEB/ -1.322e-02 3.759e-04 2.608e-04 1.440e-04 /
4815. CH2O(20) + CH2O(20) ⇔ CH2(T)(18) + CH2O2(233) PDepNetwork #245
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -64.3-28.4-16.5-10.6
log10(k(10 bar)/[mole,m,s]) -64.3-28.4-16.5-10.6
Chebyshev(coeffs=[[-53.4999,-7.15202e-05,-4.97815e-05,-2.76398e-05],[52.5482,1.4147e-07,9.87916e-08,5.51455e-08],[-0.0352125,3.17754e-05,2.21167e-05,1.22792e-05],[-0.0610823,1.71439e-05,1.19326e-05,6.62486e-06],[-0.0354602,3.10428e-06,2.16075e-06,1.19972e-06],[-0.0151297,-1.64805e-06,-1.14696e-06,-6.36664e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 161.43
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = 159.70
! PDep reaction: PDepNetwork #245 ! Flux pairs: CH2O(20), CH2O2(233); CH2O(20), CH2(T)(18); CH2O(20)+CH2O(20)(+M)=CH2(T)(18)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.350e+01 -7.152e-05 -4.978e-05 -2.764e-05 / CHEB/ 5.255e+01 1.415e-07 9.879e-08 5.515e-08 / CHEB/ -3.521e-02 3.178e-05 2.212e-05 1.228e-05 / CHEB/ -6.108e-02 1.714e-05 1.193e-05 6.625e-06 / CHEB/ -3.546e-02 3.104e-06 2.161e-06 1.200e-06 / CHEB/ -1.513e-02 -1.648e-06 -1.147e-06 -6.367e-07 /
6545. O2(157) + CH2O(20) ⇔ O(9) + CH2O2(233) PDepNetwork #575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-10.2-4.4-1.6
log10(k(10 bar)/[mole,m,s]) -27.6-10.2-4.4-1.6
Chebyshev(coeffs=[[-19.3125,-0.00421545,-0.00292669,-0.00161814],[25.5196,0.00324458,0.00225044,0.00124223],[-0.0470504,0.000516054,0.000359401,0.000199733],[-0.0374081,5.39958e-05,3.78512e-05,2.12603e-05],[-0.02192,-2.77296e-05,-1.91778e-05,-1.05351e-05],[-0.0134361,-2.36007e-05,-1.63919e-05,-9.06881e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = 78.53
! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CH2O2(233); O2(157), O(9); O2(157)+CH2O(20)(+M)=O(9)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.931e+01 -4.215e-03 -2.927e-03 -1.618e-03 / CHEB/ 2.552e+01 3.245e-03 2.250e-03 1.242e-03 / CHEB/ -4.705e-02 5.161e-04 3.594e-04 1.997e-04 / CHEB/ -3.741e-02 5.400e-05 3.785e-05 2.126e-05 / CHEB/ -2.192e-02 -2.773e-05 -1.918e-05 -1.054e-05 / CHEB/ -1.344e-02 -2.360e-05 -1.639e-05 -9.069e-06 /
6799. CO2(16) + CH2O(20) ⇔ CO(15) + CH2O2(233) PDepNetwork #140
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -47.5-22.6-14.3-10.2
log10(k(10 bar)/[mole,m,s]) -47.5-22.6-14.3-10.2
Chebyshev(coeffs=[[-38.175,-0.000311061,-0.000216463,-0.000120139],[36.4175,-0.000215195,-0.000149715,-8.30602e-05],[0.00996017,-2.73703e-05,-1.90225e-05,-1.05357e-05],[-0.00842851,1.60852e-05,1.12008e-05,6.22322e-06],[-0.0195215,1.4844e-05,1.033e-05,5.7334e-06],[-0.0184373,8.19367e-06,5.70118e-06,3.16359e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 109.52
S298 (cal/mol*K) = 7.54
G298 (kcal/mol) = 107.27
! PDep reaction: PDepNetwork #140 ! Flux pairs: CO2(16), CH2O2(233); CH2O(20), CO(15); CO2(16)+CH2O(20)(+M)=CO(15)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.817e+01 -3.111e-04 -2.165e-04 -1.201e-04 / CHEB/ 3.642e+01 -2.152e-04 -1.497e-04 -8.306e-05 / CHEB/ 9.960e-03 -2.737e-05 -1.902e-05 -1.054e-05 / CHEB/ -8.429e-03 1.609e-05 1.120e-05 6.223e-06 / CHEB/ -1.952e-02 1.484e-05 1.033e-05 5.733e-06 / CHEB/ -1.844e-02 8.194e-06 5.701e-06 3.164e-06 /
11582. CF2O(49) + CH2O(20) ⇔ CF2(43) + CH2O2(233) PDepNetwork #874
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -56.0-24.4-13.9-8.8
log10(k(10 bar)/[mole,m,s]) -56.0-24.4-13.9-8.8
Chebyshev(coeffs=[[-45.7713,-0.000162786,-0.0001133,-6.29004e-05],[46.1304,-6.70562e-05,-4.66662e-05,-2.59027e-05],[-0.0310164,3.28033e-05,2.28319e-05,1.2676e-05],[-0.09012,4.4108e-05,3.0697e-05,1.70397e-05],[-0.0651542,2.82309e-05,1.96464e-05,1.09047e-05],[-0.0392622,1.25513e-05,8.73443e-06,4.84781e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 140.74
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = 138.62
! PDep reaction: PDepNetwork #874 ! Flux pairs: CF2O(49), CH2O2(233); CH2O(20), CF2(43); CF2O(49)+CH2O(20)(+M)=CF2(43)+CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.577e+01 -1.628e-04 -1.133e-04 -6.290e-05 / CHEB/ 4.613e+01 -6.706e-05 -4.667e-05 -2.590e-05 / CHEB/ -3.102e-02 3.280e-05 2.283e-05 1.268e-05 / CHEB/ -9.012e-02 4.411e-05 3.070e-05 1.704e-05 / CHEB/ -6.515e-02 2.823e-05 1.965e-05 1.090e-05 / CHEB/ -3.926e-02 1.255e-05 8.734e-06 4.848e-06 /
16147. O2(4) + CH2(T)(18) ⇔ CH2O2(233) PDepNetwork #230
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+2.7+2.5+2.4
log10(k(10 bar)/[mole,m,s]) +3.9+3.7+3.5+3.4
Chebyshev(coeffs=[[8.6379,1.99777,-0.00154839,-0.000858331],[-0.0577423,0.00128141,0.000890445,0.000493043],[-0.248398,0.000200498,0.000139636,7.76022e-05],[-0.00155443,-1.60456e-05,-1.11283e-05,-6.14185e-06],[-0.0267874,3.98206e-06,2.77165e-06,1.53883e-06],[-0.0168284,1.11986e-05,7.79049e-06,4.32153e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -77.87
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -68.36
! PDep reaction: PDepNetwork #230 ! Flux pairs: O2(4), CH2O2(233); CH2(T)(18), CH2O2(233); O2(4)+CH2(T)(18)(+M)=CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.638e+00 1.998e+00 -1.548e-03 -8.583e-04 / CHEB/ -5.774e-02 1.281e-03 8.904e-04 4.930e-04 / CHEB/ -2.484e-01 2.005e-04 1.396e-04 7.760e-05 / CHEB/ -1.554e-03 -1.605e-05 -1.113e-05 -6.142e-06 / CHEB/ -2.679e-02 3.982e-06 2.772e-06 1.539e-06 / CHEB/ -1.683e-02 1.120e-05 7.790e-06 4.322e-06 /
16841. CH2O2(233) ⇔ S(1993) PDepNetwork #1258
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.1+8.3+7.7
log10(k(10 bar)/[mole,m,s]) +10.6+10.1+9.4+8.8
Chebyshev(coeffs=[[9.15913,2.07091,0.0382854,0.0120978],[-0.892467,0.115733,0.0629815,0.0203287],[-0.537548,0.0723047,0.0387743,0.0120144],[-0.232255,0.0434038,0.0217658,0.00529525],[-0.106381,0.0279582,0.0129011,0.00194432],[-0.0114495,0.0176596,0.00768781,0.000624824]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -17.42
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -14.04
! PDep reaction: PDepNetwork #1258 ! Flux pairs: CH2O2(233), S(1993); CH2O2(233)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.159e+00 2.071e+00 3.829e-02 1.210e-02 / CHEB/ -8.925e-01 1.157e-01 6.298e-02 2.033e-02 / CHEB/ -5.375e-01 7.230e-02 3.877e-02 1.201e-02 / CHEB/ -2.323e-01 4.340e-02 2.177e-02 5.295e-03 / CHEB/ -1.064e-01 2.796e-02 1.290e-02 1.944e-03 / CHEB/ -1.145e-02 1.766e-02 7.688e-03 6.248e-04 /
16731. O(9) + CH2O(20) ⇔ CH2O2(233) PDepNetwork #41
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.8-0.5-1.1-1.7
log10(k(10 bar)/[mole,m,s]) +0.1+0.5-0.1-0.7
Chebyshev(coeffs=[[4.56386,1.99151,-0.00587669,-0.00323288],[0.545379,0.00730289,0.00504456,0.00276559],[-0.817457,0.000595017,0.000418994,0.000237041],[-0.294313,-2.83406e-06,-1.01877e-06,3.06972e-07],[-0.114171,-4.05843e-05,-2.86244e-05,-1.6235e-05],[-0.0269036,-0.00031769,-0.000219549,-0.000120456]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = -27.05
G298 (kcal/mol) = -9.73
! PDep reaction: PDepNetwork #41 ! Flux pairs: O(9), CH2O2(233); CH2O(20), CH2O2(233); O(9)+CH2O(20)(+M)=CH2O2(233)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.564e+00 1.992e+00 -5.877e-03 -3.233e-03 / CHEB/ 5.454e-01 7.303e-03 5.045e-03 2.766e-03 / CHEB/ -8.175e-01 5.950e-04 4.190e-04 2.370e-04 / CHEB/ -2.943e-01 -2.834e-06 -1.019e-06 3.070e-07 / CHEB/ -1.142e-01 -4.058e-05 -2.862e-05 -1.624e-05 / CHEB/ -2.690e-02 -3.177e-04 -2.195e-04 -1.205e-04 /
16732. O(9) + CH2O(20) ⇔ S(1993) PDepNetwork #41
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7-1.7-2.2-2.5
log10(k(10 bar)/[mole,m,s]) -0.7-0.7-1.2-1.5
Chebyshev(coeffs=[[3.75722,1.99134,-0.00599304,-0.0032968],[0.253029,0.00725458,0.00501055,0.00274636],[-0.644765,0.000610604,0.000429685,0.000242831],[-0.154542,2.1579e-05,1.58977e-05,9.62967e-06],[-0.0267569,-3.35608e-05,-2.37207e-05,-1.34986e-05],[-0.00797757,-0.000321372,-0.000222047,-0.000121784]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -35.21
S298 (cal/mol*K) = -38.41
G298 (kcal/mol) = -23.77
! PDep reaction: PDepNetwork #41 ! Flux pairs: O(9), S(1993); CH2O(20), S(1993); O(9)+CH2O(20)(+M)=S(1993)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.757e+00 1.991e+00 -5.993e-03 -3.297e-03 / CHEB/ 2.530e-01 7.255e-03 5.011e-03 2.746e-03 / CHEB/ -6.448e-01 6.106e-04 4.297e-04 2.428e-04 / CHEB/ -1.545e-01 2.158e-05 1.590e-05 9.630e-06 / CHEB/ -2.676e-02 -3.356e-05 -2.372e-05 -1.350e-05 / CHEB/ -7.978e-03 -3.214e-04 -2.220e-04 -1.218e-04 /
16764. CH2Br(969) + CH3CHO(36) ⇔ CBr(425) + CH2CHO(35) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.7+5.0+5.8
Arrhenius(A=(6.42714e-12,'m^3/(mol*s)'), n=5.32223, Ea=(20.6589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14337055277749516, var=1.1229574355873662, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -5.30
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -3.57
! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH2CHO(35); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+CH3CHO(36)=CBr(425)+CH2CHO(35) 6.427140e-06 5.322 4.938
16765. CH2Br(969) + CH3CHO(36) ⇔ CBr(425) + CH3CO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.7+4.8+5.5
Arrhenius(A=(1.0712e-10,'m^3/(mol*s)'), n=4.78244, Ea=(12.3849,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -9.69
! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH3CO(34); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_5R!H->O CH2Br(969)+CH3CHO(36)=CBr(425)+CH3CO(34) 1.071200e-04 4.782 2.960
17035. HBR(92) + C2H4(30) ⇔ CH2(S)(25) + CBr(425) PDepNetwork #663
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-14.5-7.8-5.1
log10(k(10 bar)/[mole,m,s]) -38.6-14.5-7.9-5.1
Chebyshev(coeffs=[[-30.7139,-0.0110352,-0.00760579,-0.00415425],[35.5219,0.000365198,0.000245749,0.000128744],[-1.68035,0.00817635,0.00561086,0.00304208],[-0.546583,0.00197802,0.00137205,0.000757439],[-0.189121,-0.000626255,-0.000422717,-0.000222697],[-0.0780972,-0.00129153,-0.000886552,-0.000480903]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 90.16
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = 88.95
! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), CBr(425); HBR(92), CH2(S)(25); HBR(92)+C2H4(30)(+M)=CH2(S)(25)+CBr(425)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.071e+01 -1.104e-02 -7.606e-03 -4.154e-03 / CHEB/ 3.552e+01 3.652e-04 2.457e-04 1.287e-04 / CHEB/ -1.680e+00 8.176e-03 5.611e-03 3.042e-03 / CHEB/ -5.466e-01 1.978e-03 1.372e-03 7.574e-04 / CHEB/ -1.891e-01 -6.263e-04 -4.227e-04 -2.227e-04 / CHEB/ -7.810e-02 -1.292e-03 -8.866e-04 -4.809e-04 /
17036. HBR(92) + C2H4(30) ⇔ BR(90) + C2H5(32) PDepNetwork #663
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.3-4.4-0.4+1.5
log10(k(10 bar)/[mole,m,s]) -17.3-4.9-0.7+1.3
Chebyshev(coeffs=[[-8.81028,-1.23226,-0.180933,0.0284827],[17.2164,0.800565,-0.0182621,-0.0508395],[0.150266,0.308605,0.0711981,-0.0250284],[-0.0172584,0.0648756,0.0538165,0.00422025],[-0.0425056,-0.0174379,0.01862,0.0113397],[-0.0299124,-0.0284744,-0.00176935,0.00700073]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 51.36
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = 51.36
! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), C2H5(32); HBR(92), BR(90); HBR(92)+C2H4(30)(+M)=BR(90)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.810e+00 -1.232e+00 -1.809e-01 2.848e-02 / CHEB/ 1.722e+01 8.006e-01 -1.826e-02 -5.084e-02 / CHEB/ 1.503e-01 3.086e-01 7.120e-02 -2.503e-02 / CHEB/ -1.726e-02 6.488e-02 5.382e-02 4.220e-03 / CHEB/ -4.251e-02 -1.744e-02 1.862e-02 1.134e-02 / CHEB/ -2.991e-02 -2.847e-02 -1.769e-03 7.001e-03 /
17037. HBR(92) + C2H4(30) ⇔ CH2Br(969) + CH3(19) PDepNetwork #663
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.8-7.9-2.8-0.2
log10(k(10 bar)/[mole,m,s]) -24.3-8.2-2.9-0.3
Chebyshev(coeffs=[[-15.8884,-0.657578,-0.256692,-0.0246878],[23.142,0.464595,0.136897,-0.0213038],[0.052677,0.143082,0.0697648,0.0121237],[-0.0440837,0.020803,0.0211301,0.0120541],[-0.0392351,-0.0137485,-0.000681539,0.00507296],[-0.0242392,-0.0154416,-0.00629172,0.000213442]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 70.74
S298 (cal/mol*K) = 9.80
G298 (kcal/mol) = 67.82
! PDep reaction: PDepNetwork #663 ! Flux pairs: C2H4(30), CH2Br(969); HBR(92), CH3(19); HBR(92)+C2H4(30)(+M)=CH2Br(969)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.589e+01 -6.576e-01 -2.567e-01 -2.469e-02 / CHEB/ 2.314e+01 4.646e-01 1.369e-01 -2.130e-02 / CHEB/ 5.268e-02 1.431e-01 6.976e-02 1.212e-02 / CHEB/ -4.408e-02 2.080e-02 2.113e-02 1.205e-02 / CHEB/ -3.924e-02 -1.375e-02 -6.815e-04 5.073e-03 / CHEB/ -2.424e-02 -1.544e-02 -6.292e-03 2.134e-04 /
17348. HBR(92) + S(2407) ⇔ S(1838) PDepNetwork #1324
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.5-5.5-2.7-1.8
log10(k(10 bar)/[mole,m,s]) -16.5-5.2-2.1-1.0
Chebyshev(coeffs=[[-9.61284,0.512207,-0.0712378,0.0049768],[15.5286,0.826952,-0.0804612,-0.00478434],[-0.786623,0.44043,0.0106977,-0.0154976],[-0.418392,0.127967,0.0459376,-0.00792592],[-0.168898,-0.0198374,0.0303625,0.00305433],[-0.0405969,-0.0501167,0.00515579,0.00580893]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -30.17
S298 (cal/mol*K) = -40.05
G298 (kcal/mol) = -18.24
! PDep reaction: PDepNetwork #1324 ! Flux pairs: HBR(92), S(1838); S(2407), S(1838); HBR(92)+S(2407)(+M)=S(1838)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.613e+00 5.122e-01 -7.124e-02 4.977e-03 / CHEB/ 1.553e+01 8.270e-01 -8.046e-02 -4.784e-03 / CHEB/ -7.866e-01 4.404e-01 1.070e-02 -1.550e-02 / CHEB/ -4.184e-01 1.280e-01 4.594e-02 -7.926e-03 / CHEB/ -1.689e-01 -1.984e-02 3.036e-02 3.054e-03 / CHEB/ -4.060e-02 -5.012e-02 5.156e-03 5.809e-03 /
12092. CH3(19) + CF3CCH(84) ⇔ H(8) + S(2407) PDepNetwork #527
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+4.9+5.8+6.2
log10(k(10 bar)/[mole,m,s]) +1.1+4.8+5.8+6.3
Chebyshev(coeffs=[[8.10111,-1.03461,-0.0939662,0.00590834],[4.48044,1.08795,0.020783,-0.0197451],[0.0169983,0.131495,0.0928678,0.00265198],[-0.0812454,-0.139595,0.0120245,0.0144688],[0.00175923,-0.0733834,-0.0263206,0.00186888],[0.0228917,0.0012283,-0.013283,-0.00458111]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 5.16
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 6.55
! PDep reaction: PDepNetwork #527 ! Flux pairs: CF3CCH(84), S(2407); CH3(19), H(8); CH3(19)+CF3CCH(84)(+M)=H(8)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.101e+00 -1.035e+00 -9.397e-02 5.908e-03 / CHEB/ 4.480e+00 1.088e+00 2.078e-02 -1.975e-02 / CHEB/ 1.700e-02 1.315e-01 9.287e-02 2.652e-03 / CHEB/ -8.125e-02 -1.396e-01 1.202e-02 1.447e-02 / CHEB/ 1.759e-03 -7.338e-02 -2.632e-02 1.869e-03 / CHEB/ 2.289e-02 1.228e-03 -1.328e-02 -4.581e-03 /
17327. S(2407) ⇔ CH2(S)(25) + CF3CCH(84) PDepNetwork #1277
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.3-10.4-2.5+1.2
log10(k(10 bar)/[mole,m,s]) -35.3-10.4-2.3+1.5
Chebyshev(coeffs=[[-32.2449,0.229004,-0.0616885,0.00559578],[36.0338,0.405351,-0.101952,0.00540559],[-0.374624,0.291198,-0.0596319,-0.00334185],[-0.23685,0.174397,-0.0208062,-0.00864921],[-0.128031,0.0881601,0.00263394,-0.00895395],[-0.0633319,0.0361342,0.0115948,-0.00629091]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 114.42
S298 (cal/mol*K) = 30.91
G298 (kcal/mol) = 105.21
! PDep reaction: PDepNetwork #1277 ! Flux pairs: S(2407), CH2(S)(25); S(2407), CF3CCH(84); S(2407)(+M)=CH2(S)(25)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.224e+01 2.290e-01 -6.169e-02 5.596e-03 / CHEB/ 3.603e+01 4.054e-01 -1.020e-01 5.406e-03 / CHEB/ -3.746e-01 2.912e-01 -5.963e-02 -3.342e-03 / CHEB/ -2.368e-01 1.744e-01 -2.081e-02 -8.649e-03 / CHEB/ -1.280e-01 8.816e-02 2.634e-03 -8.954e-03 / CHEB/ -6.333e-02 3.613e-02 1.159e-02 -6.291e-03 /
17349. HBR(92) + S(2407) ⇔ CH2(S)(25) + 2-BTP(1) PDepNetwork #1324
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.8-14.8-9.0-6.3
log10(k(10 bar)/[mole,m,s]) -33.1-14.8-9.0-6.3
Chebyshev(coeffs=[[-24.6868,-0.47826,-0.190504,-0.0214458],[26.3844,0.54613,0.192863,0.00254728],[-0.163822,0.00526128,0.0347973,0.0266411],[-0.147471,-0.0621649,-0.024602,0.0011466],[-0.0712967,-0.0231221,-0.0168911,-0.00778926],[-0.024223,0.00285108,-0.00163683,-0.00355524]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 81.62
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = 82.69
! PDep reaction: PDepNetwork #1324 ! Flux pairs: S(2407), 2-BTP(1); HBR(92), CH2(S)(25); HBR(92)+S(2407)(+M)=CH2(S)(25)+2-BTP(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.469e+01 -4.783e-01 -1.905e-01 -2.145e-02 / CHEB/ 2.638e+01 5.461e-01 1.929e-01 2.547e-03 / CHEB/ -1.638e-01 5.261e-03 3.480e-02 2.664e-02 / CHEB/ -1.475e-01 -6.216e-02 -2.460e-02 1.147e-03 / CHEB/ -7.130e-02 -2.312e-02 -1.689e-02 -7.789e-03 / CHEB/ -2.422e-02 2.851e-03 -1.637e-03 -3.555e-03 /
17350. HBR(92) + S(2407) ⇔ CH3(19) + S(130) PDepNetwork #1324
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.4-11.9-6.7-4.2
log10(k(10 bar)/[mole,m,s]) -29.0-12.0-6.7-4.2
Chebyshev(coeffs=[[-20.4987,-0.721628,-0.195308,0.00771264],[24.0934,0.784287,0.158818,-0.0375847],[-0.103724,0.05153,0.0782709,0.027186],[-0.173306,-0.0848321,-0.0154233,0.0137479],[-0.0860517,-0.0421182,-0.0260531,-0.0054382],[-0.0279643,-0.00211184,-0.00800661,-0.0066481]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = 72.86
! PDep reaction: PDepNetwork #1324 ! Flux pairs: S(2407), S(130); HBR(92), CH3(19); HBR(92)+S(2407)(+M)=CH3(19)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.050e+01 -7.216e-01 -1.953e-01 7.713e-03 / CHEB/ 2.409e+01 7.843e-01 1.588e-01 -3.758e-02 / CHEB/ -1.037e-01 5.153e-02 7.827e-02 2.719e-02 / CHEB/ -1.733e-01 -8.483e-02 -1.542e-02 1.375e-02 / CHEB/ -8.605e-02 -4.212e-02 -2.605e-02 -5.438e-03 / CHEB/ -2.796e-02 -2.112e-03 -8.007e-03 -6.648e-03 /
17364. O2(157) + S(2407) ⇔ O2(4) + S(2407) PDepNetwork #1326
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.3+2.9+3.7+4.1
log10(k(10 bar)/[mole,m,s]) +0.3+2.9+3.7+4.1
Chebyshev(coeffs=[[6.67139,-0.0191622,-0.0131544,-0.0071364],[3.6997,0.0202126,0.0138227,0.00745032],[-0.0113342,7.18298e-05,0.000107787,0.000112358],[-0.0384565,-0.000834821,-0.000574624,-0.000313101],[-0.0145861,-0.000510313,-0.000354853,-0.000196698],[-0.00314055,-0.000146282,-0.00010285,-5.80455e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1326 ! Flux pairs: S(2407), S(2407); O2(157), O2(4); O2(157)+S(2407)(+M)=O2(4)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.671e+00 -1.916e-02 -1.315e-02 -7.136e-03 / CHEB/ 3.700e+00 2.021e-02 1.382e-02 7.450e-03 / CHEB/ -1.133e-02 7.183e-05 1.078e-04 1.124e-04 / CHEB/ -3.846e-02 -8.348e-04 -5.746e-04 -3.131e-04 / CHEB/ -1.459e-02 -5.103e-04 -3.549e-04 -1.967e-04 / CHEB/ -3.141e-03 -1.463e-04 -1.029e-04 -5.805e-05 / DUPLICATE
17390. O2(157) + S(2407) ⇔ O2(4) + S(2407) PDepNetwork #1325
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.3+2.0+3.0+3.6
log10(k(10 bar)/[mole,m,s]) -1.3+2.0+3.0+3.6
Chebyshev(coeffs=[[4.97136,-0.00631535,-0.00435161,-0.00237582],[5.04217,0.00788235,0.00542057,0.00294951],[-0.140739,-0.00180764,-0.00123343,-0.000662249],[0.015898,-0.000346577,-0.000243068,-0.000136614],[0.0128509,3.49125e-05,2.32601e-05,1.19633e-05],[0.000837464,5.77149e-05,3.99069e-05,2.19142e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1325 ! Flux pairs: S(2407), S(2407); O2(157), O2(4); O2(157)+S(2407)(+M)=O2(4)+S(2407)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.971e+00 -6.315e-03 -4.352e-03 -2.376e-03 / CHEB/ 5.042e+00 7.882e-03 5.421e-03 2.950e-03 / CHEB/ -1.407e-01 -1.808e-03 -1.233e-03 -6.622e-04 / CHEB/ 1.590e-02 -3.466e-04 -2.431e-04 -1.366e-04 / CHEB/ 1.285e-02 3.491e-05 2.326e-05 1.196e-05 / CHEB/ 8.375e-04 5.771e-05 3.991e-05 2.191e-05 / DUPLICATE
18426. CF2(43) + S(2407) ⇔ CH2(S)(25) + S(1931) PDepNetwork #1332
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.5-10.3-5.3-2.8
log10(k(10 bar)/[mole,m,s]) -25.5-10.3-5.3-2.8
Chebyshev(coeffs=[[-17.467,-0.00023054,-0.000160447,-8.90649e-05],[22.2104,0.000225464,0.000156904,8.70887e-05],[0.0253299,-4.21454e-05,-2.9324e-05,-1.62711e-05],[-0.00660346,-2.66332e-05,-1.85382e-05,-1.0293e-05],[-0.00793051,-9.97499e-06,-6.94334e-06,-3.85535e-06],[-0.00456081,1.05964e-06,7.37294e-07,4.09116e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 69.20
S298 (cal/mol*K) = -8.70
G298 (kcal/mol) = 71.79
! PDep reaction: PDepNetwork #1332 ! Flux pairs: S(2407), S(1931); CF2(43), CH2(S)(25); CF2(43)+S(2407)(+M)=CH2(S)(25)+S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.747e+01 -2.305e-04 -1.604e-04 -8.906e-05 / CHEB/ 2.221e+01 2.255e-04 1.569e-04 8.709e-05 / CHEB/ 2.533e-02 -4.215e-05 -2.932e-05 -1.627e-05 / CHEB/ -6.603e-03 -2.663e-05 -1.854e-05 -1.029e-05 / CHEB/ -7.931e-03 -9.975e-06 -6.943e-06 -3.855e-06 / CHEB/ -4.561e-03 1.060e-06 7.373e-07 4.091e-07 /
547. H(8) + CHO2(230) ⇔ H2(10) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-2.51399e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_4BrHO->H_Sp-2R!H-1CN_2R!H-u1_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_4BrHO->H_Sp-2R!H-1CN_2R!H-u1_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -114.33
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_4BrHO->H_Sp-2R!H-1CN_2R!H-u1_1CN->C_N-2R!H->C_2NO->O H(8)+CHO2(230)=H2(10)+CO2(16) 1.810000e+13 -0.000 0.000
563. O2(4) + CHO2(230) ⇔ HO2(13) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(600000,'m^3/(mol*s)'), n=-2.45082e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C_N-2R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C_N-2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -59.86
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C_N-2R!H->C ! Multiplied by reaction path degeneracy 2.0 O2(4)+CHO2(230)=HO2(13)+CO2(16) 6.000000e+11 -0.000 0.000
624. HO2(13) + CHO2(230) ⇔ H2O2(14) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(10877.4,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S""")
H298 (kcal/mol) = -99.26
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -96.89
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S HO2(13)+CHO2(230)=H2O2(14)+CO2(16) 1.087740e+10 0.590 0.000
714. CHO2(230) + CH2(T)(18) ⇔ CO2(16) + CH3(19) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(20.1675,'m^3/(mol*s)'), n=1.53791, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06993186214913955, var=1.1973337792402379, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->C_N-2R!H->C',), comment="""Estimated from node Root_4R->C_N-2R!H->C""")
H298 (kcal/mol) = -122.34
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -119.50
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_N-2R!H->C CHO2(230)+CH2(T)(18)=CO2(16)+CH3(19) 2.016750e+07 1.538 0.000
723. HCO(17) + CHO2(230) ⇔ CO2(16) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O HCO(17)+CHO2(230)=CO2(16)+CH2O(20) 9.661000e+09 0.617 0.000
734. CHO2(230) + C2H(22) ⇔ CO2(16) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -145.07
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = -141.43
! Template reaction: Disproportionation ! Flux pairs: C2H(22), C2H2(23); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H(22)=CO2(16)+C2H2(23) 9.661000e+09 0.617 0.000
739. CHO2(230) + CH3O(27) ⇔ CO2(16) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(10877.4,'m^3/(mol*s)'), n=0.589799, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.2425637496744053, var=13.627618112319603, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S""")
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -114.60
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S CHO2(230)+CH3O(27)=CO2(16)+CH3OH(26) 1.087740e+10 0.590 0.000
740. CHO2(230) + CH2OH(33) ⇔ CO2(16) + CH3OH(26) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -107.82
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -104.81
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2OH(33)=CO2(16)+CH3OH(26) 9.661000e+09 0.617 0.000
759. CHO2(230) + HCCO(21) ⇔ CO2(16) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -118.07
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -115.67
! Template reaction: Disproportionation ! Flux pairs: HCCO(21), CH2CO(28); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+HCCO(21)=CO2(16)+CH2CO(28) 9.661000e+09 0.617 0.000
776. CHO2(230) + C2H3(29) ⇔ CO2(16) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -122.18
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -118.40
! Template reaction: Disproportionation ! Flux pairs: C2H3(29), C2H4(30); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H3(29)=CO2(16)+C2H4(30) 9.661000e+09 0.617 0.000
781. CHO2(230) + C2H5(32) ⇔ CO2(16) + C2H6(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -112.49
S298 (cal/mol*K) = -12.54
G298 (kcal/mol) = -108.76
! Template reaction: Disproportionation ! Flux pairs: C2H5(32), C2H6(31); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H5(32)=CO2(16)+C2H6(31) 9.661000e+09 0.617 0.000
805. CHO2(230) + C2H2O(215) ⇔ CO2(16) + CH2CHO(35) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -99.79
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = -96.76
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), CH2CHO(35); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C2H2O(215)=CO2(16)+CH2CHO(35) 9.661000e+09 0.617 0.000
826. CHO2(230) + CH2CHO(35) ⇔ CO2(16) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -106.61
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -104.22
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH3CHO(36); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2CHO(35)=CO2(16)+CH3CHO(36) 9.661000e+09 0.617 0.000
827. CHO2(230) + CH3CO(34) ⇔ CO2(16) + CH3CHO(36) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -101.10
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -98.10
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH3CHO(36); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH3CO(34)=CO2(16)+CH3CHO(36) 9.661000e+09 0.617 0.000
839. CHO2(230) + S(130) ⇔ CO2(16) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -122.48
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -119.09
! Template reaction: Disproportionation ! Flux pairs: S(130), 2-BTP(1); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+S(130)=CO2(16)+2-BTP(1) 9.661000e+09 0.617 0.000
845. O(9) + CHO2(230) ⇔ OH(2) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=2.28759e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R""")
H298 (kcal/mol) = -114.55
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -113.42
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-1C-R O(9)+CHO2(230)=OH(2)+CO2(16) 3.000000e+13 0.000 0.000
850. CHO2(230) + CH3(19) ⇔ CO2(16) + CH4(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(20.1675,'m^3/(mol*s)'), n=1.53791, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06993186214913955, var=1.1973337792402379, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R->C_N-2R!H->C',), comment="""Estimated from node Root_4R->C_N-2R!H->C""")
H298 (kcal/mol) = -116.72
S298 (cal/mol*K) = -11.14
G298 (kcal/mol) = -113.40
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH3(19), CH4(3); ! Estimated from node Root_4R->C_N-2R!H->C CHO2(230)+CH3(19)=CO2(16)+CH4(3) 2.016750e+07 1.538 0.000
854. OH(2) + CHO2(230) ⇔ H2O(5) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -128.08
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(2)+CHO2(230)=H2O(5)+CO2(16) 1.000000e+13 0.000 0.000
6553. O2(157) + CH2O(20) ⇔ OH(2) + CHO2(230) PDepNetwork #575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.6-7.4-3.0-0.9
log10(k(10 bar)/[mole,m,s]) -20.6-7.4-3.0-0.9
Chebyshev(coeffs=[[-12.8175,-0.0182505,-0.0125549,-0.00683546],[19.2092,0.0159521,0.0109233,0.00590071],[0.0515613,0.000830368,0.000609024,0.000366352],[-0.0202102,0.000115541,8.18297e-05,4.67427e-05],[-0.0214762,-8.53431e-05,-5.85043e-05,-3.16618e-05],[-0.0148602,-7.69215e-05,-5.33019e-05,-2.93753e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = -18.69
! PDep reaction: PDepNetwork #575 ! Flux pairs: CH2O(20), CHO2(230); O2(157), OH(2); O2(157)+CH2O(20)(+M)=OH(2)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.282e+01 -1.825e-02 -1.255e-02 -6.835e-03 / CHEB/ 1.921e+01 1.595e-02 1.092e-02 5.901e-03 / CHEB/ 5.156e-02 8.304e-04 6.090e-04 3.664e-04 / CHEB/ -2.021e-02 1.155e-04 8.183e-05 4.674e-05 / CHEB/ -2.148e-02 -8.534e-05 -5.850e-05 -3.166e-05 / CHEB/ -1.486e-02 -7.692e-05 -5.330e-05 -2.938e-05 /
7372. CO2(16) + CH2CO(28) ⇔ CHO2(230) + HCCO(21) PDepNetwork #167
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.9-19.7-10.8-6.3
log10(k(10 bar)/[mole,m,s]) -46.0-19.8-10.9-6.3
Chebyshev(coeffs=[[-36.4955,-0.132626,-0.0729108,-0.0251186],[38.7955,0.0770717,0.0455488,0.0180953],[0.0486538,0.0645755,0.030664,0.00653921],[0.126049,0.0104105,0.00419419,0.000433464],[0.0696133,-0.0145235,-0.00609579,-0.000537715],[0.0323983,-0.0115136,-0.00462403,-0.00031196]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 118.07
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = 115.67
! PDep reaction: PDepNetwork #167 ! Flux pairs: CH2CO(28), HCCO(21); CO2(16), CHO2(230); CO2(16)+CH2CO(28)(+M)=CHO2(230)+HCCO(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.650e+01 -1.326e-01 -7.291e-02 -2.512e-02 / CHEB/ 3.880e+01 7.707e-02 4.555e-02 1.810e-02 / CHEB/ 4.865e-02 6.458e-02 3.066e-02 6.539e-03 / CHEB/ 1.260e-01 1.041e-02 4.194e-03 4.335e-04 / CHEB/ 6.961e-02 -1.452e-02 -6.096e-03 -5.377e-04 / CHEB/ 3.240e-02 -1.151e-02 -4.624e-03 -3.120e-04 /
10262. BR(90) + CHO2(230) ⇔ HBR(92) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")
H298 (kcal/mol) = -99.15
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -98.08
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O BR(90)+CHO2(230)=HBR(92)+CO2(16) 1.000000e+13 0.000 0.000
11154. CHO2(230) + CH2Br(969) ⇔ CO2(16) + CBr(425) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -111.91
S298 (cal/mol*K) = -13.85
G298 (kcal/mol) = -107.79
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+CH2Br(969)=CO2(16)+CBr(425) 9.661000e+09 0.617 0.000
11873. CF3(45) + CHO2(230) ⇔ CO2(16) + CHF3(42) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -117.56
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = -114.44
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF3(45)+CHO2(230)=CO2(16)+CHF3(42) 9.661000e+09 0.617 0.000
13460. F(37) + CHO2(230) ⇔ HF(38) + CO2(16) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=-1.29534e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C""")
H298 (kcal/mol) = -147.85
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -146.17
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_N-2R!H->C F(37)+CHO2(230)=HF(38)+CO2(16) 1.000000e+13 -0.000 0.000
16735. O(9) + CH2O(20) ⇔ H(8) + CHO2(230) PDepNetwork #41
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.0+2.9+2.8+2.6
log10(k(10 bar)/[mole,m,s]) +2.0+2.9+2.8+2.6
Chebyshev(coeffs=[[7.76361,-0.0077479,-0.0053635,-0.00295107],[1.36019,0.0073839,0.00510312,0.00280009],[-0.478979,0.000412636,0.000292913,0.000167829],[-0.157361,-0.000157563,-0.000108394,-5.90142e-05],[-0.0527255,-7.4363e-05,-5.2258e-05,-2.94684e-05],[-0.0284476,-0.00029199,-0.00020199,-0.000111008]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -10.68
! PDep reaction: PDepNetwork #41 ! Flux pairs: CH2O(20), CHO2(230); O(9), H(8); O(9)+CH2O(20)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.764e+00 -7.748e-03 -5.363e-03 -2.951e-03 / CHEB/ 1.360e+00 7.384e-03 5.103e-03 2.800e-03 / CHEB/ -4.790e-01 4.126e-04 2.929e-04 1.678e-04 / CHEB/ -1.574e-01 -1.576e-04 -1.084e-04 -5.901e-05 / CHEB/ -5.273e-02 -7.436e-05 -5.226e-05 -2.947e-05 / CHEB/ -2.845e-02 -2.920e-04 -2.020e-04 -1.110e-04 /
16741. O2(4) + CH2(T)(18) ⇔ H(8) + CHO2(230) PDepNetwork #230
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+7.7+7.8+7.8
log10(k(10 bar)/[mole,m,s]) +7.6+7.7+7.8+7.8
Chebyshev(coeffs=[[13.5195,-0.00221899,-0.00154303,-0.000855361],[0.381296,0.00129055,0.000896805,0.000496572],[-0.0706204,0.00020447,0.0001424,7.91361e-05],[0.0414886,-1.41071e-05,-9.77927e-06,-5.39314e-06],[0.000212858,4.87084e-06,3.39017e-06,1.88215e-06],[-0.00189389,1.1519e-05,8.01354e-06,4.44539e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -69.31
! PDep reaction: PDepNetwork #230 ! Flux pairs: CH2(T)(18), CHO2(230); O2(4), H(8); O2(4)+CH2(T)(18)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.352e+01 -2.219e-03 -1.543e-03 -8.554e-04 / CHEB/ 3.813e-01 1.291e-03 8.968e-04 4.966e-04 / CHEB/ -7.062e-02 2.045e-04 1.424e-04 7.914e-05 / CHEB/ 4.149e-02 -1.411e-05 -9.779e-06 -5.393e-06 / CHEB/ 2.129e-04 4.871e-06 3.390e-06 1.882e-06 / CHEB/ -1.894e-03 1.152e-05 8.014e-06 4.445e-06 /
16746. S(1993) ⇔ H(8) + CHO2(230) PDepNetwork #1234
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+4.7+6.8+7.9
log10(k(10 bar)/[mole,m,s]) -0.7+5.7+7.8+8.9
Chebyshev(coeffs=[[-1.0629,1.96914,-0.0210127,-0.0112429],[9.72124,0.0290079,0.0195957,0.0103394],[-0.189245,0.000144834,0.000235683,0.00025275],[-0.0115454,0.000121046,7.60494e-05,3.50111e-05],[0.0300641,-0.000441132,-0.000303749,-0.000165649],[0.00215125,-0.000785513,-0.000535434,-0.000286973]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 23.63
S298 (cal/mol*K) = 35.40
G298 (kcal/mol) = 13.08
! PDep reaction: PDepNetwork #1234 ! Flux pairs: S(1993), H(8); S(1993), CHO2(230); S(1993)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.063e+00 1.969e+00 -2.101e-02 -1.124e-02 / CHEB/ 9.721e+00 2.901e-02 1.960e-02 1.034e-02 / CHEB/ -1.892e-01 1.448e-04 2.357e-04 2.527e-04 / CHEB/ -1.155e-02 1.210e-04 7.605e-05 3.501e-05 / CHEB/ 3.006e-02 -4.411e-04 -3.037e-04 -1.656e-04 / CHEB/ 2.151e-03 -7.855e-04 -5.354e-04 -2.870e-04 /
16843. CH2O2(233) ⇔ H(8) + CHO2(230) PDepNetwork #1258
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.0+7.5+8.5+8.9
log10(k(10 bar)/[mole,m,s]) +5.0+8.5+9.5+9.9
Chebyshev(coeffs=[[4.38271,1.97018,-0.0203081,-0.0108687],[4.98896,0.0290684,0.0196521,0.0103836],[-0.112318,-7.2439e-05,8.70373e-05,0.000172608],[-0.0829957,-3.94346e-05,-3.47997e-05,-2.57571e-05],[-0.0397802,-0.000477215,-0.000329535,-0.000180577],[-0.000831878,-0.000760569,-0.000519239,-0.000279043]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 6.21
S298 (cal/mol*K) = 24.05
G298 (kcal/mol) = -0.95
! PDep reaction: PDepNetwork #1258 ! Flux pairs: CH2O2(233), H(8); CH2O2(233), CHO2(230); CH2O2(233)(+M)=H(8)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.383e+00 1.970e+00 -2.031e-02 -1.087e-02 / CHEB/ 4.989e+00 2.907e-02 1.965e-02 1.038e-02 / CHEB/ -1.123e-01 -7.244e-05 8.704e-05 1.726e-04 / CHEB/ -8.300e-02 -3.943e-05 -3.480e-05 -2.576e-05 / CHEB/ -3.978e-02 -4.772e-04 -3.295e-04 -1.806e-04 / CHEB/ -8.319e-04 -7.606e-04 -5.192e-04 -2.790e-04 /
18482. CHO2(230) ⇔ H(8) + CO2(16) PDepNetwork #1354
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.8+9.3+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +9.3+10.0+10.2+10.2
Chebyshev(coeffs=[[8.66707,1.17258,-0.156345,-0.00774545],[0.653705,0.660312,0.0667499,-0.0152237],[-0.0557792,0.100291,0.0423956,0.00604079],[-0.0382619,-0.00466452,0.00920588,0.00393529],[-0.0207696,-0.00423632,0.000580851,0.000727012],[-0.00660396,-0.00454521,-0.000187591,0.0002955]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 18.17
G298 (kcal/mol) = -17.16
! PDep reaction: PDepNetwork #1354 ! Flux pairs: CHO2(230), H(8); CHO2(230), CO2(16); CHO2(230)(+M)=H(8)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.667e+00 1.173e+00 -1.563e-01 -7.745e-03 / CHEB/ 6.537e-01 6.603e-01 6.675e-02 -1.522e-02 / CHEB/ -5.578e-02 1.003e-01 4.240e-02 6.041e-03 / CHEB/ -3.826e-02 -4.665e-03 9.206e-03 3.935e-03 / CHEB/ -2.077e-02 -4.236e-03 5.809e-04 7.270e-04 / CHEB/ -6.604e-03 -4.545e-03 -1.876e-04 2.955e-04 /
18481. CHO2(230) ⇔ O(9) + HCO(17) PDepNetwork #1354
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.9-12.9-5.6-2.0
log10(k(10 bar)/[mole,m,s]) -33.9-11.9-4.6-1.0
Chebyshev(coeffs=[[-31.9346,1.99997,-1.81389e-05,-1.00715e-05],[32.1803,-8.88359e-06,-6.18346e-06,-3.43324e-06],[-0.0223863,-9.00514e-07,-6.26774e-07,-3.47974e-07],[-0.0145388,-5.12129e-08,-3.56338e-08,-1.97729e-08],[-0.0227451,9.94711e-07,6.92383e-07,3.84441e-07],[-0.00506665,3.74174e-07,2.60446e-07,1.44608e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 99.88
S298 (cal/mol*K) = 31.74
G298 (kcal/mol) = 90.42
! PDep reaction: PDepNetwork #1354 ! Flux pairs: CHO2(230), O(9); CHO2(230), HCO(17); CHO2(230)(+M)=O(9)+HCO(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.193e+01 2.000e+00 -1.814e-05 -1.007e-05 / CHEB/ 3.218e+01 -8.884e-06 -6.183e-06 -3.433e-06 / CHEB/ -2.239e-02 -9.005e-07 -6.268e-07 -3.480e-07 / CHEB/ -1.454e-02 -5.121e-08 -3.563e-08 -1.977e-08 / CHEB/ -2.275e-02 9.947e-07 6.924e-07 3.844e-07 / CHEB/ -5.067e-03 3.742e-07 2.604e-07 1.446e-07 /
18551. O2(157) + CO2(16) ⇔ O2(4) + CO2(16) PDepNetwork #1356
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.5-10.3-4.6-1.7
log10(k(10 bar)/[mole,m,s]) -27.5-10.3-4.6-1.7
Chebyshev(coeffs=[[-19.1426,-0.000969271,-0.000674159,-0.00037385],[25.041,-0.000894971,-0.000622184,-0.000344756],[0.0949318,-0.000449755,-0.00031259,-0.000173136],[-0.0133715,-0.000131714,-9.14617e-05,-5.05825e-05],[-0.0292304,-1.3492e-05,-9.30515e-06,-5.08785e-06],[-0.0153123,8.94639e-06,6.25838e-06,3.50337e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1356 ! Flux pairs: CO2(16), CO2(16); O2(157), O2(4); O2(157)+CO2(16)(+M)=O2(4)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.914e+01 -9.693e-04 -6.742e-04 -3.739e-04 / CHEB/ 2.504e+01 -8.950e-04 -6.222e-04 -3.448e-04 / CHEB/ 9.493e-02 -4.498e-04 -3.126e-04 -1.731e-04 / CHEB/ -1.337e-02 -1.317e-04 -9.146e-05 -5.058e-05 / CHEB/ -2.923e-02 -1.349e-05 -9.305e-06 -5.088e-06 / CHEB/ -1.531e-02 8.946e-06 6.258e-06 3.503e-06 / DUPLICATE
18567. O2(157) + CO2(16) ⇔ O2(4) + CO2(16) PDepNetwork #1355
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.4-7.5-3.3-1.1
log10(k(10 bar)/[mole,m,s]) -19.5-7.5-3.3-1.1
Chebyshev(coeffs=[[-11.6073,-0.0242908,-0.0166786,-0.0090516],[17.4158,0.016148,0.0109921,0.00587745],[0.32123,0.000409763,0.000323911,0.000214931],[0.0902999,0.000368466,0.000254175,0.000139066],[0.0237442,0.000208854,0.00014495,8.00908e-05],[0.00365491,0.00011622,8.07035e-05,4.46335e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1355 ! Flux pairs: CO2(16), CO2(16); O2(157), O2(4); O2(157)+CO2(16)(+M)=O2(4)+CO2(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.161e+01 -2.429e-02 -1.668e-02 -9.052e-03 / CHEB/ 1.742e+01 1.615e-02 1.099e-02 5.877e-03 / CHEB/ 3.212e-01 4.098e-04 3.239e-04 2.149e-04 / CHEB/ 9.030e-02 3.685e-04 2.542e-04 1.391e-04 / CHEB/ 2.374e-02 2.089e-04 1.450e-04 8.009e-05 / CHEB/ 3.655e-03 1.162e-04 8.070e-05 4.463e-05 / DUPLICATE
18707. C2H2(23) + CH2CO(28) ⇔ HCCO(21) + C2H3(29) PDepNetwork #297
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.5-9.9-4.7-2.2
log10(k(10 bar)/[mole,m,s]) -25.7-9.9-4.7-2.2
Chebyshev(coeffs=[[-17.5922,-0.296546,-0.160948,-0.0525786],[22.9354,0.266016,0.129717,0.0281841],[-0.00186691,0.00655185,0.012804,0.0124693],[-0.0660346,-0.0293818,-0.0146244,-0.00298985],[-0.0561722,-0.01342,-0.00883738,-0.00426883],[-0.0362572,0.00210393,0.000466787,-0.000584578]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 70.57
S298 (cal/mol*K) = 6.62
G298 (kcal/mol) = 68.59
! PDep reaction: PDepNetwork #297 ! Flux pairs: CH2CO(28), HCCO(21); C2H2(23), C2H3(29); C2H2(23)+CH2CO(28)(+M)=HCCO(21)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.759e+01 -2.965e-01 -1.609e-01 -5.258e-02 / CHEB/ 2.294e+01 2.660e-01 1.297e-01 2.818e-02 / CHEB/ -1.867e-03 6.552e-03 1.280e-02 1.247e-02 / CHEB/ -6.603e-02 -2.938e-02 -1.462e-02 -2.990e-03 / CHEB/ -5.617e-02 -1.342e-02 -8.837e-03 -4.269e-03 / CHEB/ -3.626e-02 2.104e-03 4.668e-04 -5.846e-04 /
18708. C2H2(23) + CH2CO(28) ⇔ C2H(22) + CH2CHO(35) PDepNetwork #297
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.6-15.8-9.0-5.7
log10(k(10 bar)/[mole,m,s]) -36.6-15.8-9.0-5.7
Chebyshev(coeffs=[[-28,-0.0831932,-0.0539966,-0.0264836],[30.5535,0.0850819,0.05411,0.0254845],[-0.16754,-0.00344325,-0.00124733,0.000317546],[-0.0811834,-0.00908992,-0.00592811,-0.00292773],[-0.032542,-0.00220265,-0.00159872,-0.000944008],[-0.0131208,0.00138757,0.000882632,0.000414556]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 95.89
S298 (cal/mol*K) = 4.72
G298 (kcal/mol) = 94.48
! PDep reaction: PDepNetwork #297 ! Flux pairs: CH2CO(28), CH2CHO(35); C2H2(23), C2H(22); C2H2(23)+CH2CO(28)(+M)=C2H(22)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.800e+01 -8.319e-02 -5.400e-02 -2.648e-02 / CHEB/ 3.055e+01 8.508e-02 5.411e-02 2.548e-02 / CHEB/ -1.675e-01 -3.443e-03 -1.247e-03 3.175e-04 / CHEB/ -8.118e-02 -9.090e-03 -5.928e-03 -2.928e-03 / CHEB/ -3.254e-02 -2.203e-03 -1.599e-03 -9.440e-04 / CHEB/ -1.312e-02 1.388e-03 8.826e-04 4.146e-04 /
18770. HF(38) + CF2O(49) ⇔ OH(2) + CF3(45) PDepNetwork #856
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.8-14.4-6.7-2.8
log10(k(10 bar)/[mole,m,s]) -37.8-14.5-6.7-2.8
Chebyshev(coeffs=[[-28.6965,-0.0816045,-0.0535096,-0.0267537],[34.2141,0.0770436,0.0494673,0.0237392],[0.0160319,0.00504334,0.00416459,0.00288643],[-0.00779682,-0.00359164,-0.00219536,-0.000942904],[-0.00793121,-0.000483444,-0.000466242,-0.000372419],[-0.00722956,-0.00229733,-0.00149473,-0.000737804]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = 105.28
! PDep reaction: PDepNetwork #856 ! Flux pairs: CF2O(49), CF3(45); HF(38), OH(2); HF(38)+CF2O(49)(+M)=OH(2)+CF3(45)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.870e+01 -8.160e-02 -5.351e-02 -2.675e-02 / CHEB/ 3.421e+01 7.704e-02 4.947e-02 2.374e-02 / CHEB/ 1.603e-02 5.043e-03 4.165e-03 2.886e-03 / CHEB/ -7.797e-03 -3.592e-03 -2.195e-03 -9.429e-04 / CHEB/ -7.931e-03 -4.834e-04 -4.662e-04 -3.724e-04 / CHEB/ -7.230e-03 -2.297e-03 -1.495e-03 -7.378e-04 /
18771. HF(38) + CF2O(49) ⇔ H(8) + CF3O(48) PDepNetwork #856
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-17.8-9.5-5.3
log10(k(10 bar)/[mole,m,s]) -42.3-17.8-9.5-5.3
Chebyshev(coeffs=[[-32.9178,-0.0657969,-0.0436061,-0.0222352],[35.9374,0.0654608,0.0427096,0.0211449],[0.1821,0.00254732,0.00231228,0.00176273],[0.0446719,-0.00354778,-0.00227212,-0.00108191],[0.00573923,-0.000333845,-0.000335689,-0.000278008],[-0.00441467,-0.00174579,-0.00114571,-0.000574492]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.50
S298 (cal/mol*K) = -6.20
G298 (kcal/mol) = 112.34
! PDep reaction: PDepNetwork #856 ! Flux pairs: CF2O(49), CF3O(48); HF(38), H(8); HF(38)+CF2O(49)(+M)=H(8)+CF3O(48)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.292e+01 -6.580e-02 -4.361e-02 -2.224e-02 / CHEB/ 3.594e+01 6.546e-02 4.271e-02 2.114e-02 / CHEB/ 1.821e-01 2.547e-03 2.312e-03 1.763e-03 / CHEB/ 4.467e-02 -3.548e-03 -2.272e-03 -1.082e-03 / CHEB/ 5.739e-03 -3.338e-04 -3.357e-04 -2.780e-04 / CHEB/ -4.415e-03 -1.746e-03 -1.146e-03 -5.745e-04 /
18791. CH3(19) + CF3CCH(84) ⇔ CH2(S)(25) + S(641) PDepNetwork #526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.4-9.6-4.0-1.3
log10(k(10 bar)/[mole,m,s]) -26.4-9.6-4.0-1.3
Chebyshev(coeffs=[[-18.1995,-0.0422273,-0.0283716,-0.0148286],[24.6484,0.0487561,0.0324523,0.0166759],[-0.0684177,-0.00633512,-0.00391081,-0.00172234],[-0.0302671,-0.00450514,-0.00311474,-0.00170878],[-0.0151721,-0.000150764,-0.000150015,-0.000124205],[-0.00824605,0.000990051,0.000675545,0.000362569]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 77.52
S298 (cal/mol*K) = 3.88
G298 (kcal/mol) = 76.36
! PDep reaction: PDepNetwork #526 ! Flux pairs: CF3CCH(84), S(641); CH3(19), CH2(S)(25); CH3(19)+CF3CCH(84)(+M)=CH2(S)(25)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.820e+01 -4.223e-02 -2.837e-02 -1.483e-02 / CHEB/ 2.465e+01 4.876e-02 3.245e-02 1.668e-02 / CHEB/ -6.842e-02 -6.335e-03 -3.911e-03 -1.722e-03 / CHEB/ -3.027e-02 -4.505e-03 -3.115e-03 -1.709e-03 / CHEB/ -1.517e-02 -1.508e-04 -1.500e-04 -1.242e-04 / CHEB/ -8.246e-03 9.901e-04 6.755e-04 3.626e-04 /
18912. O2(4) + CF2(43) ⇔ O(9) + CF2O(49) PDepNetwork #469
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.1+2.1+3.3+3.7
log10(k(10 bar)/[mole,m,s]) -2.1+2.0+3.2+3.5
Chebyshev(coeffs=[[4.45244,-0.0913967,-0.0475732,-0.0153895],[5.57331,-0.154293,-0.077946,-0.023334],[-0.0745849,-0.0896251,-0.0398902,-0.00771638],[-0.15073,-0.0256664,-0.00427526,0.00512387],[-0.117494,0.0148645,0.015748,0.0100808],[-0.0716449,0.0295101,0.0203664,0.00877711]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -39.40
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = -37.55
! PDep reaction: PDepNetwork #469 ! Flux pairs: CF2(43), CF2O(49); O2(4), O(9); O2(4)+CF2(43)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.452e+00 -9.140e-02 -4.757e-02 -1.539e-02 / CHEB/ 5.573e+00 -1.543e-01 -7.795e-02 -2.333e-02 / CHEB/ -7.458e-02 -8.963e-02 -3.989e-02 -7.716e-03 / CHEB/ -1.507e-01 -2.567e-02 -4.275e-03 5.124e-03 / CHEB/ -1.175e-01 1.486e-02 1.575e-02 1.008e-02 / CHEB/ -7.164e-02 2.951e-02 2.037e-02 8.777e-03 /
18916. HO2(13) + CH(7) ⇔ O2(4) + CH2(S)(25) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.8+5.8
Arrhenius(A=(33656,'m^3/(mol*s)'), n=0.413654, Ea=(2.40961,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.710298586693716, var=6.6446032184086645, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_N-4BrCFNOS-u0',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_N-4BrCFNOS-u0""")
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -41.52
! Template reaction: H_Abstraction ! Flux pairs: CH(7), CH2(S)(25); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_N-4BrCFNOS-u0 HO2(13)+CH(7)=O2(4)+CH2(S)(25) 3.365600e+10 0.414 0.576
11507. O2(157) + CF2O(49) ⇔ O(9) + S(3215) PDepNetwork #885
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.1-18.4-10.3-6.1
log10(k(10 bar)/[mole,m,s]) -42.1-18.4-10.3-6.1
Chebyshev(coeffs=[[-32.6324,-0.00026619,-0.000185265,-0.000102848],[34.6155,-9.86626e-05,-6.8659e-05,-3.81073e-05],[0.354586,-3.45232e-05,-2.40231e-05,-1.33319e-05],[0.112334,-1.13927e-05,-7.92703e-06,-4.39868e-06],[0.0403151,-4.32845e-06,-3.0116e-06,-1.67099e-06],[0.0167092,-1.79643e-06,-1.24987e-06,-6.93463e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = 74.05
! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), S(3215); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.263e+01 -2.662e-04 -1.853e-04 -1.028e-04 / CHEB/ 3.462e+01 -9.866e-05 -6.866e-05 -3.811e-05 / CHEB/ 3.546e-01 -3.452e-05 -2.402e-05 -1.333e-05 / CHEB/ 1.123e-01 -1.139e-05 -7.927e-06 -4.399e-06 / CHEB/ 4.032e-02 -4.328e-06 -3.012e-06 -1.671e-06 / CHEB/ 1.671e-02 -1.796e-06 -1.250e-06 -6.935e-07 / DUPLICATE
11523. O2(157) + CF2O(49) ⇔ O(9) + S(3215) PDepNetwork #884
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.3-10.8-5.2-2.2
log10(k(10 bar)/[mole,m,s]) -27.3-10.8-5.2-2.2
Chebyshev(coeffs=[[-18.9382,-0.0200547,-0.0137936,-0.00750771],[24.1168,0.015094,0.0103197,0.00555979],[0.255573,0.00103143,0.000742369,0.00043436],[0.0680186,0.000212495,0.000149517,8.45007e-05],[0.0206396,1.23121e-06,1.57745e-06,1.53454e-06],[0.0079845,-2.66216e-05,-1.82897e-05,-9.93509e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 72.00
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = 74.05
! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), S(3215); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.894e+01 -2.005e-02 -1.379e-02 -7.508e-03 / CHEB/ 2.412e+01 1.509e-02 1.032e-02 5.560e-03 / CHEB/ 2.556e-01 1.031e-03 7.424e-04 4.344e-04 / CHEB/ 6.802e-02 2.125e-04 1.495e-04 8.450e-05 / CHEB/ 2.064e-02 1.231e-06 1.577e-06 1.535e-06 / CHEB/ 7.984e-03 -2.662e-05 -1.829e-05 -9.935e-06 / DUPLICATE
18915. O2(4) + CF2(43) ⇔ S(3215) PDepNetwork #469
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.4-1.0+1.1+2.2
log10(k(10 bar)/[mole,m,s]) -5.4-0.0+1.9+2.9
Chebyshev(coeffs=[[0.637158,1.8806,-0.0582176,-0.016207],[7.52318,-0.206808,-0.0975469,-0.0245527],[0.397398,-0.133106,-0.0552629,-0.00800192],[0.0428368,-0.0578521,-0.0146739,0.00567079],[-0.0192674,-0.0067149,0.00959844,0.0109923],[-0.0279297,0.016317,0.0171553,0.00961649]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -63.99
S298 (cal/mol*K) = -41.04
G298 (kcal/mol) = -51.76
! PDep reaction: PDepNetwork #469 ! Flux pairs: O2(4), S(3215); CF2(43), S(3215); O2(4)+CF2(43)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.372e-01 1.881e+00 -5.822e-02 -1.621e-02 / CHEB/ 7.523e+00 -2.068e-01 -9.755e-02 -2.455e-02 / CHEB/ 3.974e-01 -1.331e-01 -5.526e-02 -8.002e-03 / CHEB/ 4.284e-02 -5.785e-02 -1.467e-02 5.671e-03 / CHEB/ -1.927e-02 -6.715e-03 9.598e-03 1.099e-02 / CHEB/ -2.793e-02 1.632e-02 1.716e-02 9.616e-03 /
11520. O2(157) + CF2O(49) ⇔ O(9) + S(3152) PDepNetwork #884
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.8-14.0-6.6-2.8
log10(k(10 bar)/[mole,m,s]) -35.8-14.0-6.6-2.8
Chebyshev(coeffs=[[-26.7511,-0.00427986,-0.00297245,-0.00164439],[31.9152,0.00113158,0.000785313,0.000433899],[0.193113,0.000884763,0.000613566,0.000338589],[0.0608106,0.000200501,0.000139183,7.6935e-05],[0.0199934,3.18634e-05,2.22361e-05,1.23986e-05],[0.00775318,-2.17018e-06,-1.4395e-06,-7.34327e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = 97.10
! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), S(3152); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.675e+01 -4.280e-03 -2.972e-03 -1.644e-03 / CHEB/ 3.192e+01 1.132e-03 7.853e-04 4.339e-04 / CHEB/ 1.931e-01 8.848e-04 6.136e-04 3.386e-04 / CHEB/ 6.081e-02 2.005e-04 1.392e-04 7.693e-05 / CHEB/ 1.999e-02 3.186e-05 2.224e-05 1.240e-05 / CHEB/ 7.753e-03 -2.170e-06 -1.440e-06 -7.343e-07 /
11553. CF2O(49) + CH2O(20) ⇔ S(3152) + CH2(T)(18) PDepNetwork #875
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -73.1-32.5-18.7-11.7
log10(k(10 bar)/[mole,m,s]) -73.1-32.5-18.7-11.7
Chebyshev(coeffs=[[-61.3064,-7.20161e-05,-5.01247e-05,-2.78286e-05],[59.3223,-9.71738e-05,-6.76333e-05,-3.75476e-05],[0.418892,-5.09382e-05,-3.54518e-05,-1.96802e-05],[0.114431,-2.24758e-05,-1.56417e-05,-8.68225e-06],[0.0316519,-8.33731e-06,-5.80165e-06,-3.21981e-06],[0.00889893,-2.36415e-06,-1.64478e-06,-9.12507e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 179.32
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = 178.27
! PDep reaction: PDepNetwork #875 ! Flux pairs: CF2O(49), S(3152); CH2O(20), CH2(T)(18); CF2O(49)+CH2O(20)(+M)=S(3152)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.131e+01 -7.202e-05 -5.012e-05 -2.783e-05 / CHEB/ 5.932e+01 -9.717e-05 -6.763e-05 -3.755e-05 / CHEB/ 4.189e-01 -5.094e-05 -3.545e-05 -1.968e-05 / CHEB/ 1.144e-01 -2.248e-05 -1.564e-05 -8.682e-06 / CHEB/ 3.165e-02 -8.337e-06 -5.802e-06 -3.220e-06 / CHEB/ 8.899e-03 -2.364e-06 -1.645e-06 -9.125e-07 /
12533. CF2O(49) + CF2O(49) ⇔ CF2(43) + S(3152) PDepNetwork #968
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -63.7-28.2-16.2-10.2
log10(k(10 bar)/[mole,m,s]) -63.7-28.2-16.2-10.2
Chebyshev(coeffs=[[-52.8066,-0.000452214,-0.00031471,-0.000174686],[52.0138,-3.76404e-05,-2.61891e-05,-1.45313e-05],[0.205897,-1.42332e-06,-9.89885e-07,-5.48864e-07],[0.0556325,1.36435e-06,9.49334e-07,5.26802e-07],[0.0150092,7.07299e-07,4.92099e-07,2.73028e-07],[0.00419756,1.8399e-07,1.28001e-07,7.10092e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 158.64
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = 157.19
! PDep reaction: PDepNetwork #968 ! Flux pairs: CF2O(49), S(3152); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.281e+01 -4.522e-04 -3.147e-04 -1.747e-04 / CHEB/ 5.201e+01 -3.764e-05 -2.619e-05 -1.453e-05 / CHEB/ 2.059e-01 -1.423e-06 -9.899e-07 -5.489e-07 / CHEB/ 5.563e-02 1.364e-06 9.493e-07 5.268e-07 / CHEB/ 1.501e-02 7.073e-07 4.921e-07 2.730e-07 / CHEB/ 4.198e-03 1.840e-07 1.280e-07 7.101e-08 /
18853. CF2O(49) + CO2(16) ⇔ CO(15) + S(3152) PDepNetwork #1371
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.6-26.8-17.2-12.3
log10(k(10 bar)/[mole,m,s]) -55.6-26.8-17.2-12.3
Chebyshev(coeffs=[[-45.6526,-0.000275458,-0.000191715,-0.000106429],[42.1239,9.95351e-06,6.92724e-06,3.84534e-06],[0.123863,1.03048e-05,7.17132e-06,3.98046e-06],[0.0431329,5.89213e-06,4.10043e-06,2.27594e-06],[0.00984825,3.05424e-06,2.12553e-06,1.1798e-06],[0.000341199,1.81291e-06,1.26168e-06,7.00329e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 127.41
S298 (cal/mol*K) = 5.28
G298 (kcal/mol) = 125.83
! PDep reaction: PDepNetwork #1371 ! Flux pairs: CO2(16), S(3152); CF2O(49), CO(15); CF2O(49)+CO2(16)(+M)=CO(15)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.565e+01 -2.755e-04 -1.917e-04 -1.064e-04 / CHEB/ 4.212e+01 9.954e-06 6.927e-06 3.845e-06 / CHEB/ 1.239e-01 1.030e-05 7.171e-06 3.980e-06 / CHEB/ 4.313e-02 5.892e-06 4.100e-06 2.276e-06 / CHEB/ 9.848e-03 3.054e-06 2.126e-06 1.180e-06 / CHEB/ 3.412e-04 1.813e-06 1.262e-06 7.003e-07 /
18959. O2(4) + CF2(43) ⇔ S(3152) PDepNetwork #469
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.6+0.3+2.4+3.3
log10(k(10 bar)/[mole,m,s]) -4.6+1.2+3.2+4.1
Chebyshev(coeffs=[[1.47628,1.89075,-0.0544036,-0.015948],[7.95378,-0.18801,-0.0906496,-0.0242184],[0.308152,-0.118143,-0.0501766,-0.00807581],[-0.0352859,-0.0475347,-0.0116418,0.00525479],[-0.0655902,-0.000519604,0.0109983,0.0104651],[-0.0724002,0.0195505,0.0175753,0.00917897]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -39.30
S298 (cal/mol*K) = -35.53
G298 (kcal/mol) = -28.71
! PDep reaction: PDepNetwork #469 ! Flux pairs: O2(4), S(3152); CF2(43), S(3152); O2(4)+CF2(43)(+M)=S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.476e+00 1.891e+00 -5.440e-02 -1.595e-02 / CHEB/ 7.954e+00 -1.880e-01 -9.065e-02 -2.422e-02 / CHEB/ 3.082e-01 -1.181e-01 -5.018e-02 -8.076e-03 / CHEB/ -3.529e-02 -4.753e-02 -1.164e-02 5.255e-03 / CHEB/ -6.559e-02 -5.196e-04 1.100e-02 1.047e-02 / CHEB/ -7.240e-02 1.955e-02 1.758e-02 9.179e-03 /
18991. S(3152) ⇔ S(3215) PDepNetwork #1379
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.9+9.6+9.3+9.1
log10(k(10 bar)/[mole,m,s]) +10.9+10.6+10.4+10.2
Chebyshev(coeffs=[[9.57175,2.02931,-0.0121103,0.00179301],[-0.226892,0.053074,-0.0221883,0.00345096],[-0.314056,0.0391255,-0.0170457,0.00304562],[-0.0975738,0.0229793,-0.0108866,0.00244646],[-0.00815675,0.0101393,-0.00567634,0.00176818],[-0.00660424,0.00274393,-0.00232432,0.00113449]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -24.69
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -23.05
! PDep reaction: PDepNetwork #1379 ! Flux pairs: S(3152), S(3215); S(3152)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.572e+00 2.029e+00 -1.211e-02 1.793e-03 / CHEB/ -2.269e-01 5.307e-02 -2.219e-02 3.451e-03 / CHEB/ -3.141e-01 3.913e-02 -1.705e-02 3.046e-03 / CHEB/ -9.757e-02 2.298e-02 -1.089e-02 2.446e-03 / CHEB/ -8.157e-03 1.014e-02 -5.676e-03 1.768e-03 / CHEB/ -6.604e-03 2.744e-03 -2.324e-03 1.134e-03 /
30868. O(9) + CF2O(49) ⇔ S(3215) PDepNetwork #2060
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+0.6+1.0+1.0
log10(k(10 bar)/[mole,m,s]) -1.3+0.9+1.2+1.1
Chebyshev(coeffs=[[3.95673,0.853646,-0.211667,0.00559975],[3.57528,-0.277425,0.000873834,0.0124936],[-0.583763,-0.0469744,-0.002076,0.0134262],[-0.14896,-0.03149,0.00753121,0.00310911],[-0.0292565,-0.0170067,0.00337955,0.00181076],[0.00208347,-0.00604565,0.00275302,0.0025946]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -24.59
S298 (cal/mol*K) = -34.83
G298 (kcal/mol) = -14.21
! PDep reaction: PDepNetwork #2060 ! Flux pairs: O(9), S(3215); CF2O(49), S(3215); O(9)+CF2O(49)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.957e+00 8.536e-01 -2.117e-01 5.600e-03 / CHEB/ 3.575e+00 -2.774e-01 8.738e-04 1.249e-02 / CHEB/ -5.838e-01 -4.697e-02 -2.076e-03 1.343e-02 / CHEB/ -1.490e-01 -3.149e-02 7.531e-03 3.109e-03 / CHEB/ -2.926e-02 -1.701e-02 3.380e-03 1.811e-03 / CHEB/ 2.083e-03 -6.046e-03 2.753e-03 2.595e-03 /
18989. S(3152) ⇔ O(9) + CF2O(49) PDepNetwork #1379
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+8.2+8.6+8.5
log10(k(10 bar)/[mole,m,s]) +6.2+8.6+8.9+8.7
Chebyshev(coeffs=[[5.33519,0.973438,-0.219365,-0.000829805],[3.77016,-0.209673,-0.0227178,0.0105426],[-0.664245,-0.0467529,-0.0109306,0.015027],[-0.20591,-0.0419318,0.00534171,0.0060903],[-0.0568481,-0.0250854,0.00504065,0.00433782],[-0.0323414,-0.00966852,0.00552836,0.00361107]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = 29.32
G298 (kcal/mol) = -8.84
! PDep reaction: PDepNetwork #1379 ! Flux pairs: S(3152), O(9); S(3152), CF2O(49); S(3152)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.335e+00 9.734e-01 -2.194e-01 -8.298e-04 / CHEB/ 3.770e+00 -2.097e-01 -2.272e-02 1.054e-02 / CHEB/ -6.642e-01 -4.675e-02 -1.093e-02 1.503e-02 / CHEB/ -2.059e-01 -4.193e-02 5.342e-03 6.090e-03 / CHEB/ -5.685e-02 -2.509e-02 5.041e-03 4.338e-03 / CHEB/ -3.234e-02 -9.669e-03 5.528e-03 3.611e-03 /
19025. O2(4) + S(3215) ⇔ O2(4) + S(3152) PDepNetwork #1383
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.6-4.6-0.5+1.7
log10(k(10 bar)/[mole,m,s]) -16.6-4.6-0.5+1.7
Chebyshev(coeffs=[[-8.91219,-4.2988e-05,-2.99221e-05,-1.66137e-05],[17.6463,3.7841e-05,2.63392e-05,1.46241e-05],[0.155776,1.16707e-06,8.12481e-07,4.51241e-07],[0.0471006,-5.95714e-06,-4.14644e-06,-2.30218e-06],[0.0148411,-1.55644e-07,-1.08381e-07,-6.02172e-08],[0.00628025,1.91478e-06,1.33277e-06,7.39974e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 24.69
S298 (cal/mol*K) = 5.51
G298 (kcal/mol) = 23.05
! PDep reaction: PDepNetwork #1383 ! Flux pairs: S(3215), S(3152); O2(4), O2(4); O2(4)+S(3215)(+M)=O2(4)+S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.912e+00 -4.299e-05 -2.992e-05 -1.661e-05 / CHEB/ 1.765e+01 3.784e-05 2.634e-05 1.462e-05 / CHEB/ 1.558e-01 1.167e-06 8.125e-07 4.512e-07 / CHEB/ 4.710e-02 -5.957e-06 -4.146e-06 -2.302e-06 / CHEB/ 1.484e-02 -1.556e-07 -1.084e-07 -6.022e-08 / CHEB/ 6.280e-03 1.915e-06 1.333e-06 7.400e-07 /
19269. CO2(16) + CH3CHO(36) ⇔ CHO2(230) + CH2CHO(35) PDepNetwork #209
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.4-15.2-7.6-3.8
log10(k(10 bar)/[mole,m,s]) -38.9-15.5-7.7-3.9
Chebyshev(coeffs=[[-29.7023,-0.584614,-0.243854,-0.0318059],[34.2431,0.406738,0.142189,-0.00489073],[-0.0756971,0.111844,0.0620724,0.0172221],[-0.0139084,0.0606152,0.0247661,0.00500473],[0.0101045,0.0153755,0.00691865,0.00207254],[0.00069623,-0.0166166,-0.00372212,0.00217688]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.61
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = 104.22
! PDep reaction: PDepNetwork #209 ! Flux pairs: CH3CHO(36), CH2CHO(35); CO2(16), CHO2(230); CO2(16)+CH3CHO(36)(+M)=CHO2(230)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.970e+01 -5.846e-01 -2.439e-01 -3.181e-02 / CHEB/ 3.424e+01 4.067e-01 1.422e-01 -4.891e-03 / CHEB/ -7.570e-02 1.118e-01 6.207e-02 1.722e-02 / CHEB/ -1.391e-02 6.062e-02 2.477e-02 5.005e-03 / CHEB/ 1.010e-02 1.538e-02 6.919e-03 2.073e-03 / CHEB/ 6.962e-04 -1.662e-02 -3.722e-03 2.177e-03 /
408. O2(4) + 2-BTP(1) ⇔ S(160) PDepNetwork #3
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.0-6.9-5.1-4.4
log10(k(10 bar)/[mole,m,s]) -13.1-5.9-4.1-3.4
Chebyshev(coeffs=[[-7.56644,1.94876,-0.0349445,-0.0187495],[10.4144,0.0442538,0.0300774,0.0160401],[-0.541967,0.010465,0.00711676,0.00379992],[-0.254037,-0.00364999,-0.00240695,-0.00121538],[-0.074558,-0.00454915,-0.00304226,-0.00157675],[-0.0491038,0.000866373,0.000543324,0.000247811]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -0.51
! PDep reaction: PDepNetwork #3 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.566e+00 1.949e+00 -3.494e-02 -1.875e-02 / CHEB/ 1.041e+01 4.425e-02 3.008e-02 1.604e-02 / CHEB/ -5.420e-01 1.047e-02 7.117e-03 3.800e-03 / CHEB/ -2.540e-01 -3.650e-03 -2.407e-03 -1.215e-03 / CHEB/ -7.456e-02 -4.549e-03 -3.042e-03 -1.577e-03 / CHEB/ -4.910e-02 8.664e-04 5.433e-04 2.478e-04 / DUPLICATE
473. O2(4) + 2-BTP(1) ⇔ S(160) PDepNetwork #4
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.5-3.5-0.8+0.6
log10(k(10 bar)/[mole,m,s]) -11.6-3.5-0.8+0.6
Chebyshev(coeffs=[[-4.33965,-0.0228065,-0.0156489,-0.00848304],[11.6011,0.0193324,0.0131816,0.00706853],[0.153575,0.000981946,0.000731501,0.000449697],[-0.000905326,0.00023713,0.000167338,9.50406e-05],[-0.0184248,6.73283e-06,5.90586e-06,4.39326e-06],[-0.0137845,-2.66993e-05,-1.83615e-05,-9.99016e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -0.51
! PDep reaction: PDepNetwork #4 ! Flux pairs: O2(4), S(160); 2-BTP(1), S(160); O2(4)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.340e+00 -2.281e-02 -1.565e-02 -8.483e-03 / CHEB/ 1.160e+01 1.933e-02 1.318e-02 7.069e-03 / CHEB/ 1.536e-01 9.819e-04 7.315e-04 4.497e-04 / CHEB/ -9.053e-04 2.371e-04 1.673e-04 9.504e-05 / CHEB/ -1.842e-02 6.733e-06 5.906e-06 4.393e-06 / CHEB/ -1.378e-02 -2.670e-05 -1.836e-05 -9.990e-06 / DUPLICATE
1515. O2(157) + 2-BTP(1) ⇔ S(160) PDepNetwork #433
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.9-1.2+0.3+1.0
log10(k(10 bar)/[mole,m,s]) -4.9-1.2+0.3+1.0
Chebyshev(coeffs=[[1.86613,-0.000515653,-0.000358846,-0.000199171],[5.25944,7.51408e-05,5.22849e-05,2.90145e-05],[0.307513,-2.01015e-05,-1.39808e-05,-7.75253e-06],[0.0473741,4.91216e-05,3.41779e-05,1.89644e-05],[-0.0148673,4.09708e-05,2.85081e-05,1.58196e-05],[-0.0177206,2.17035e-05,1.51021e-05,8.38085e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -23.06
! PDep reaction: PDepNetwork #433 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.866e+00 -5.157e-04 -3.588e-04 -1.992e-04 / CHEB/ 5.259e+00 7.514e-05 5.228e-05 2.901e-05 / CHEB/ 3.075e-01 -2.010e-05 -1.398e-05 -7.753e-06 / CHEB/ 4.737e-02 4.912e-05 3.418e-05 1.896e-05 / CHEB/ -1.487e-02 4.097e-05 2.851e-05 1.582e-05 / CHEB/ -1.772e-02 2.170e-05 1.510e-05 8.381e-06 / DUPLICATE
1529. O2(157) + 2-BTP(1) ⇔ S(160) PDepNetwork #432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.8-1.4-1.5-1.8
log10(k(10 bar)/[mole,m,s]) -1.8-0.4-0.5-0.8
Chebyshev(coeffs=[[2.82567,1.93735,-0.0424875,-0.0225771],[2.09451,0.0520609,0.0351932,0.0185929],[-0.667417,0.0158589,0.0106317,0.00553637],[-0.266481,-0.00460987,-0.002974,-0.00143949],[-0.0749012,-0.00646486,-0.0042531,-0.00213907],[-0.0480286,0.000902755,0.000530962,0.000207442]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -34.68
S298 (cal/mol*K) = -39.02
G298 (kcal/mol) = -23.06
! PDep reaction: PDepNetwork #432 ! Flux pairs: O2(157), S(160); 2-BTP(1), S(160); O2(157)+2-BTP(1)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.826e+00 1.937e+00 -4.249e-02 -2.258e-02 / CHEB/ 2.095e+00 5.206e-02 3.519e-02 1.859e-02 / CHEB/ -6.674e-01 1.586e-02 1.063e-02 5.536e-03 / CHEB/ -2.665e-01 -4.610e-03 -2.974e-03 -1.439e-03 / CHEB/ -7.490e-02 -6.465e-03 -4.253e-03 -2.139e-03 / CHEB/ -4.803e-02 9.028e-04 5.310e-04 2.074e-04 / DUPLICATE
2456. O2(4) + S(164) ⇔ S(160) PDepNetwork #457
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+4.6+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +4.6+4.6+4.4+4.2
Chebyshev(coeffs=[[10.4642,-0.0181737,-0.0125036,-0.00680892],[-0.113631,0.0161121,0.0110342,0.00596185],[-0.208462,0.000943855,0.000688769,0.000411314],[-0.105039,0.000188265,0.000132565,7.50196e-05],[-0.0452334,-0.000108882,-7.45518e-05,-4.02639e-05],[-0.014197,-0.000146304,-0.000101303,-5.57589e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23
G298 (kcal/mol) = -53.02
! PDep reaction: PDepNetwork #457 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.046e+01 -1.817e-02 -1.250e-02 -6.809e-03 / CHEB/ -1.136e-01 1.611e-02 1.103e-02 5.962e-03 / CHEB/ -2.085e-01 9.439e-04 6.888e-04 4.113e-04 / CHEB/ -1.050e-01 1.883e-04 1.326e-04 7.502e-05 / CHEB/ -4.523e-02 -1.089e-04 -7.455e-05 -4.026e-05 / CHEB/ -1.420e-02 -1.463e-04 -1.013e-04 -5.576e-05 / DUPLICATE
2501. O2(4) + S(164) ⇔ S(160) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.1+0.5-0.4-1.2
log10(k(10 bar)/[mole,m,s]) +2.1+1.5+0.6-0.2
Chebyshev(coeffs=[[6.40382,1.97884,-0.014572,-0.00795086],[-0.940087,0.0176673,0.0121139,0.00655879],[-0.767169,0.00213734,0.00151564,0.000866886],[-0.310251,-1.57611e-05,-9.37858e-06,-3.72884e-06],[-0.0897881,-0.000544224,-0.000376519,-0.000206962],[-0.0514943,-2.081e-05,-1.44406e-05,-7.97696e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -68.28
S298 (cal/mol*K) = -51.23
G298 (kcal/mol) = -53.02
! PDep reaction: PDepNetwork #456 ! Flux pairs: O2(4), S(160); S(164), S(160); O2(4)+S(164)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.404e+00 1.979e+00 -1.457e-02 -7.951e-03 / CHEB/ -9.401e-01 1.767e-02 1.211e-02 6.559e-03 / CHEB/ -7.672e-01 2.137e-03 1.516e-03 8.669e-04 / CHEB/ -3.103e-01 -1.576e-05 -9.379e-06 -3.729e-06 / CHEB/ -8.979e-02 -5.442e-04 -3.765e-04 -2.070e-04 / CHEB/ -5.149e-02 -2.081e-05 -1.444e-05 -7.977e-06 / DUPLICATE
4653. O2(4) + S(161) ⇔ O(9) + S(160) PDepNetwork #522
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.8-14.0-7.5-4.2
log10(k(10 bar)/[mole,m,s]) -32.8-14.0-7.5-4.2
Chebyshev(coeffs=[[-24.0372,-0.0237381,-0.0162146,-0.00872228],[27.423,0.023801,0.0161622,0.00860597],[0.28816,8.70344e-05,0.000128122,0.000132325],[0.0594237,-0.00280444,-0.00189037,-0.000993523],[0.0131397,0.00102034,0.000665406,0.000328872],[0.00316986,-0.000516766,-0.000341162,-0.000172665]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 75.51
! PDep reaction: PDepNetwork #522 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.374e-02 -1.621e-02 -8.722e-03 / CHEB/ 2.742e+01 2.380e-02 1.616e-02 8.606e-03 / CHEB/ 2.882e-01 8.703e-05 1.281e-04 1.323e-04 / CHEB/ 5.942e-02 -2.804e-03 -1.890e-03 -9.935e-04 / CHEB/ 1.314e-02 1.020e-03 6.654e-04 3.289e-04 / CHEB/ 3.170e-03 -5.168e-04 -3.412e-04 -1.727e-04 / DUPLICATE
4699. O2(4) + S(161) ⇔ O(9) + S(160) PDepNetwork #521
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.2-16.8-8.8-4.5
log10(k(10 bar)/[mole,m,s]) -39.2-16.8-8.8-4.5
Chebyshev(coeffs=[[-29.4874,-0.00352943,-0.0024485,-0.00135201],[32.4213,-0.00206981,-0.00143233,-0.000787632],[0.876694,-0.000310023,-0.000214249,-0.000117548],[0.208196,-0.000330959,-0.000229836,-0.000127127],[0.0470439,-0.000150647,-0.000104324,-5.74337e-05],[0.00752001,-0.000126159,-8.72495e-05,-4.79281e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 74.03
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 75.51
! PDep reaction: PDepNetwork #521 ! Flux pairs: S(161), S(160); O2(4), O(9); O2(4)+S(161)(+M)=O(9)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.949e+01 -3.529e-03 -2.448e-03 -1.352e-03 / CHEB/ 3.242e+01 -2.070e-03 -1.432e-03 -7.876e-04 / CHEB/ 8.767e-01 -3.100e-04 -2.142e-04 -1.175e-04 / CHEB/ 2.082e-01 -3.310e-04 -2.298e-04 -1.271e-04 / CHEB/ 4.704e-02 -1.506e-04 -1.043e-04 -5.743e-05 / CHEB/ 7.520e-03 -1.262e-04 -8.725e-05 -4.793e-05 / DUPLICATE
9187. HO2(13) + S(161) ⇔ OH(2) + S(160) PDepNetwork #675
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.2-6.4-2.4-0.3
log10(k(10 bar)/[mole,m,s]) -17.4-6.5-2.5-0.3
Chebyshev(coeffs=[[-9.38988,-0.285459,-0.132933,-0.0344742],[15.645,0.231501,0.0902292,0.0103679],[0.59053,0.0174067,0.0149528,0.00782104],[0.173531,0.0163744,0.00997133,0.0041198],[0.0391548,-0.00339912,0.000253088,0.00144722],[0.00273881,-0.0100496,-0.0044652,-0.00074082]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 21.94
! PDep reaction: PDepNetwork #675 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.390e+00 -2.855e-01 -1.329e-01 -3.447e-02 / CHEB/ 1.564e+01 2.315e-01 9.023e-02 1.037e-02 / CHEB/ 5.905e-01 1.741e-02 1.495e-02 7.821e-03 / CHEB/ 1.735e-01 1.637e-02 9.971e-03 4.120e-03 / CHEB/ 3.915e-02 -3.399e-03 2.531e-04 1.447e-03 / CHEB/ 2.739e-03 -1.005e-02 -4.465e-03 -7.408e-04 / DUPLICATE
9253. CF3O2(820) + S(161) ⇔ CF3O(48) + S(160) PDepNetwork #708
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.4-6.0-2.1-0.0
log10(k(10 bar)/[mole,m,s]) -16.5-6.0-2.1-0.0
Chebyshev(coeffs=[[-8.68713,-0.22318,-0.116068,-0.0364804],[15.211,0.205227,0.0942031,0.0189478],[0.531067,-0.0251971,-0.00559986,0.00397493],[0.154495,0.0134918,0.00700474,0.00241357],[0.0408362,0.014553,0.0081681,0.00304168],[0.00133713,-0.00273704,-0.000628485,0.000492151]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 16.11
! PDep reaction: PDepNetwork #708 ! Flux pairs: S(161), S(160); CF3O2(820), CF3O(48); CF3O2(820)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.687e+00 -2.232e-01 -1.161e-01 -3.648e-02 / CHEB/ 1.521e+01 2.052e-01 9.420e-02 1.895e-02 / CHEB/ 5.311e-01 -2.520e-02 -5.600e-03 3.975e-03 / CHEB/ 1.545e-01 1.349e-02 7.005e-03 2.414e-03 / CHEB/ 4.084e-02 1.455e-02 8.168e-03 3.042e-03 / CHEB/ 1.337e-03 -2.737e-03 -6.285e-04 4.922e-04 / DUPLICATE
9292. HO2(13) + S(161) ⇔ OH(2) + S(160) PDepNetwork #676
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.0-3.9-0.5+1.1
log10(k(10 bar)/[mole,m,s]) -14.9-4.5-0.8+0.9
Chebyshev(coeffs=[[-6.69513,-1.21036,-0.188719,0.0180118],[14.4438,0.788438,-0.0277298,-0.051054],[0.18702,0.275584,0.0761085,-0.024147],[0.0173882,0.0836747,0.0517233,0.00393271],[-0.0544722,-0.00638344,0.0263668,0.0113282],[-0.0484953,-0.0275986,0.00680133,0.00980865]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.39
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 21.94
! PDep reaction: PDepNetwork #676 ! Flux pairs: S(161), S(160); HO2(13), OH(2); HO2(13)+S(161)(+M)=OH(2)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.695e+00 -1.210e+00 -1.887e-01 1.801e-02 / CHEB/ 1.444e+01 7.884e-01 -2.773e-02 -5.105e-02 / CHEB/ 1.870e-01 2.756e-01 7.611e-02 -2.415e-02 / CHEB/ 1.739e-02 8.367e-02 5.172e-02 3.933e-03 / CHEB/ -5.447e-02 -6.383e-03 2.637e-02 1.133e-02 / CHEB/ -4.850e-02 -2.760e-02 6.801e-03 9.809e-03 / DUPLICATE
9468. CF3O2(820) + S(161) ⇔ CF3O(48) + S(160) PDepNetwork #709
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.9-3.4-0.3+1.2
log10(k(10 bar)/[mole,m,s]) -13.7-3.9-0.5+1.1
Chebyshev(coeffs=[[-5.89365,-1.12976,-0.186408,0.00897742],[13.9379,0.86124,-0.0251222,-0.0519486],[0.0189673,0.159243,0.106956,-0.0135284],[0.0257826,0.0357586,0.0465997,0.014878],[0.0226983,0.0320197,0.0109285,0.00879858],[-0.0174787,-0.00425702,0.00484713,0.00489577]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 16.11
! PDep reaction: PDepNetwork #709 ! Flux pairs: S(161), S(160); CF3O2(820), CF3O(48); CF3O2(820)+S(161)(+M)=CF3O(48)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.894e+00 -1.130e+00 -1.864e-01 8.977e-03 / CHEB/ 1.394e+01 8.612e-01 -2.512e-02 -5.195e-02 / CHEB/ 1.897e-02 1.592e-01 1.070e-01 -1.353e-02 / CHEB/ 2.578e-02 3.576e-02 4.660e-02 1.488e-02 / CHEB/ 2.270e-02 3.202e-02 1.093e-02 8.799e-03 / CHEB/ -1.748e-02 -4.257e-03 4.847e-03 4.896e-03 / DUPLICATE
9746. CH3O2(428) + S(161) ⇔ CH3O(27) + S(160) PDepNetwork #705
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.6-6.9-2.7-0.4
log10(k(10 bar)/[mole,m,s]) -18.7-7.0-2.7-0.4
Chebyshev(coeffs=[[-10.6691,-0.184449,-0.102657,-0.0370606],[16.9276,0.140061,0.0710471,0.0193296],[0.555908,0.00298806,0.00419979,0.00371334],[0.155107,0.0206002,0.0115791,0.00430296],[0.0362428,0.00969491,0.00611817,0.00280255],[-0.000894269,-0.00549674,-0.00240282,-0.000285945]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 16.77
! PDep reaction: PDepNetwork #705 ! Flux pairs: S(161), S(160); CH3O2(428), CH3O(27); CH3O2(428)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.067e+01 -1.844e-01 -1.027e-01 -3.706e-02 / CHEB/ 1.693e+01 1.401e-01 7.105e-02 1.933e-02 / CHEB/ 5.559e-01 2.988e-03 4.200e-03 3.713e-03 / CHEB/ 1.551e-01 2.060e-02 1.158e-02 4.303e-03 / CHEB/ 3.624e-02 9.695e-03 6.118e-03 2.803e-03 / CHEB/ -8.943e-04 -5.497e-03 -2.403e-03 -2.859e-04 / DUPLICATE
9971. CH3O2(428) + S(161) ⇔ CH3O(27) + S(160) PDepNetwork #706
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.2-4.5-0.9+0.8
log10(k(10 bar)/[mole,m,s]) -16.1-5.0-1.1+0.7
Chebyshev(coeffs=[[-7.8832,-1.14243,-0.193095,0.0172223],[15.5284,0.811192,-0.00284656,-0.0525922],[0.144963,0.246962,0.0939954,-0.0171143],[0.0288293,0.0757705,0.0501536,0.00931722],[-0.0344928,-0.00537749,0.0199591,0.0121496],[-0.0415263,-0.0332179,0.00201777,0.00929184]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 16.77
! PDep reaction: PDepNetwork #706 ! Flux pairs: S(161), S(160); CH3O2(428), CH3O(27); CH3O2(428)+S(161)(+M)=CH3O(27)+S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.883e+00 -1.142e+00 -1.931e-01 1.722e-02 / CHEB/ 1.553e+01 8.112e-01 -2.847e-03 -5.259e-02 / CHEB/ 1.450e-01 2.470e-01 9.400e-02 -1.711e-02 / CHEB/ 2.883e-02 7.577e-02 5.015e-02 9.317e-03 / CHEB/ -3.449e-02 -5.377e-03 1.996e-02 1.215e-02 / CHEB/ -4.153e-02 -3.322e-02 2.018e-03 9.292e-03 / DUPLICATE
19448. F(37) + C2H6(31) ⇔ HF(38) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(300,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] family: H_Abstraction""")
H298 (kcal/mol) = -35.36
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = -37.41
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C2H6(31), C2H5(32); ! Matched reaction 3120 C2H6 + F <=> C2H5 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_N-4BrCFO->F_N-4BrCO->O_N-4BrC->Br] ! family: H_Abstraction F(37)+C2H6(31)=HF(38)+C2H5(32) 8.000000e+12 0.000 0.300
19455. CH2CHO(35) + S(427) ⇔ CH3CHO(36) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(4.82176e+06,'m^3/(mol*s)'), n=-0.0632647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -7.60
G298 (kcal/mol) = -54.32
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), S(1838); S(427), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(427)=CH3CHO(36)+S(1838) 4.821760e+12 -0.063 0.000
19457. CH3CO(34) + S(427) ⇔ CH3CHO(36) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(4.9873,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.08
S298 (cal/mol*K) = -9.66
G298 (kcal/mol) = -48.20
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(427)=CH3CHO(36)+S(1838) 6.000000e+12 -0.000 1.192
4538. O(9) + 2-BTP(1) ⇔ CH2(S)(25) + S(1538) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.9+0.4+2.2+3.2
log10(k(10 bar)/[mole,m,s]) -4.4+0.4+2.2+3.2
Chebyshev(coeffs=[[2.89044,-0.610165,-0.202535,-0.00821838],[6.26229,0.664255,0.176825,-0.0220712],[0.572888,0.0231248,0.0598023,0.0308337],[0.0357627,-0.0536465,-0.0169359,0.00712386],[0.0230136,-0.0345486,-0.0198915,-0.00553745],[0.016427,-0.0102493,-0.00698721,-0.00415974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.50
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = -2.67
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1538); O(9), CH2(S)(25); O(9)+2-BTP(1)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.890e+00 -6.102e-01 -2.025e-01 -8.218e-03 / CHEB/ 6.262e+00 6.643e-01 1.768e-01 -2.207e-02 / CHEB/ 5.729e-01 2.312e-02 5.980e-02 3.083e-02 / CHEB/ 3.576e-02 -5.365e-02 -1.694e-02 7.124e-03 / CHEB/ 2.301e-02 -3.455e-02 -1.989e-02 -5.537e-03 / CHEB/ 1.643e-02 -1.025e-02 -6.987e-03 -4.160e-03 /
4562. S(161) ⇔ CH2(S)(25) + S(1538) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.0-7.8-1.7+1.3
log10(k(10 bar)/[mole,m,s]) -27.8-7.1-0.8+2.2
Chebyshev(coeffs=[[-26.0405,1.1334,-0.228561,0.0118308],[29.8069,0.713278,0.113609,-0.0503449],[-0.526754,0.175136,0.0903307,0.00917176],[-0.254261,0.00508158,0.0213315,0.0151587],[-0.048479,-0.047576,-0.00748149,0.00723122],[0.0292054,-0.0350912,-0.0126868,-0.000119954]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 85.68
S298 (cal/mol*K) = 41.37
G298 (kcal/mol) = 73.35
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CH2(S)(25); S(161), S(1538); S(161)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.604e+01 1.133e+00 -2.286e-01 1.183e-02 / CHEB/ 2.981e+01 7.133e-01 1.136e-01 -5.034e-02 / CHEB/ -5.268e-01 1.751e-01 9.033e-02 9.172e-03 / CHEB/ -2.543e-01 5.082e-03 2.133e-02 1.516e-02 / CHEB/ -4.848e-02 -4.758e-02 -7.481e-03 7.231e-03 / CHEB/ 2.921e-02 -3.509e-02 -1.269e-02 -1.200e-04 /
4766. O(9) + 2-BTP(1) ⇔ CH2(T)(18) + S(1538) PDepNetwork #44
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.5+2.8+4.1+4.8
log10(k(10 bar)/[mole,m,s]) -1.0+2.6+4.1+4.9
Chebyshev(coeffs=[[6.19632,-0.631609,-0.0552464,0.0555376],[4.58651,0.60824,-0.0408826,-0.0906485],[0.460389,0.113855,0.106185,0.0116376],[0.084195,-0.0344775,0.0249658,0.0300769],[0.0258651,-0.0617899,-0.0265643,0.00330471],[0.00391281,-0.0202339,-0.0177701,-0.00904862]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.48
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = -12.08
! PDep reaction: PDepNetwork #44 ! Flux pairs: 2-BTP(1), S(1538); O(9), CH2(T)(18); O(9)+2-BTP(1)(+M)=CH2(T)(18)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.196e+00 -6.316e-01 -5.525e-02 5.554e-02 / CHEB/ 4.587e+00 6.082e-01 -4.088e-02 -9.065e-02 / CHEB/ 4.604e-01 1.139e-01 1.062e-01 1.164e-02 / CHEB/ 8.419e-02 -3.448e-02 2.497e-02 3.008e-02 / CHEB/ 2.587e-02 -6.179e-02 -2.656e-02 3.305e-03 / CHEB/ 3.913e-03 -2.023e-02 -1.777e-02 -9.049e-03 /
4928. S(200) ⇔ CH2(S)(25) + S(1538) PDepNetwork #531
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.6-0.1+2.6+3.9
log10(k(10 bar)/[mole,m,s]) -7.9+0.9+3.6+4.9
Chebyshev(coeffs=[[-7.70485,1.45258,-0.198656,-0.0146731],[12.591,0.62507,0.188517,-0.0134268],[-0.0603257,-0.0126812,0.0456762,0.033992],[-0.0808088,-0.0562661,-0.0229022,0.00337888],[-0.0234393,-0.0137516,-0.0163574,-0.00915059],[0.000226383,-0.00954197,-0.00357672,-0.00260587]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = 31.07
G298 (kcal/mol) = 18.75
! PDep reaction: PDepNetwork #531 ! Flux pairs: S(200), CH2(S)(25); S(200), S(1538); S(200)(+M)=CH2(S)(25)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.705e+00 1.453e+00 -1.987e-01 -1.467e-02 / CHEB/ 1.259e+01 6.251e-01 1.885e-01 -1.343e-02 / CHEB/ -6.033e-02 -1.268e-02 4.568e-02 3.399e-02 / CHEB/ -8.081e-02 -5.627e-02 -2.290e-02 3.379e-03 / CHEB/ -2.344e-02 -1.375e-02 -1.636e-02 -9.151e-03 / CHEB/ 2.264e-04 -9.542e-03 -3.577e-03 -2.606e-03 /
9767. S(161) ⇔ CH2(T)(18) + S(1538) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.7-4.1+1.1+3.5
log10(k(10 bar)/[mole,m,s]) -21.7-3.7+1.9+4.4
Chebyshev(coeffs=[[-19.8631,0.638542,-0.101592,0.0087905],[25.5147,0.921055,-0.0656981,-0.0180495],[-0.47638,0.392894,0.0519416,-0.0222595],[-0.222536,0.0598407,0.0611976,-0.00158288],[-0.0638806,-0.0533231,0.0240369,0.0103044],[0.0109676,-0.0524878,-0.00487992,0.00763518]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.70
S298 (cal/mol*K) = 42.81
G298 (kcal/mol) = 63.94
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), CH2(T)(18); S(161), S(1538); S(161)(+M)=CH2(T)(18)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.986e+01 6.385e-01 -1.016e-01 8.790e-03 / CHEB/ 2.551e+01 9.211e-01 -6.570e-02 -1.805e-02 / CHEB/ -4.764e-01 3.929e-01 5.194e-02 -2.226e-02 / CHEB/ -2.225e-01 5.984e-02 6.120e-02 -1.583e-03 / CHEB/ -6.388e-02 -5.332e-02 2.404e-02 1.030e-02 / CHEB/ 1.097e-02 -5.249e-02 -4.880e-03 7.635e-03 /
19387. O2(4) + 2-BTP(1) ⇔ CH2O(20) + S(1538) PDepNetwork #3
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.5-3.5-0.7+0.6
log10(k(10 bar)/[mole,m,s]) -11.6-3.5-0.8+0.6
Chebyshev(coeffs=[[-4.35575,-0.0461829,-0.0315438,-0.0169665],[11.6228,0.0433455,0.0295061,0.0157781],[0.144606,0.00711273,0.00488434,0.00265177],[-0.0165354,-0.00408413,-0.00272628,-0.00140806],[-0.0288668,-0.00352752,-0.00238013,-0.00125335],[-0.0168239,0.00117224,0.000759419,0.000370565]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -69.56
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = -70.71
! PDep reaction: PDepNetwork #3 ! Flux pairs: 2-BTP(1), S(1538); O2(4), CH2O(20); O2(4)+2-BTP(1)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.356e+00 -4.618e-02 -3.154e-02 -1.697e-02 / CHEB/ 1.162e+01 4.335e-02 2.951e-02 1.578e-02 / CHEB/ 1.446e-01 7.113e-03 4.884e-03 2.652e-03 / CHEB/ -1.654e-02 -4.084e-03 -2.726e-03 -1.408e-03 / CHEB/ -2.887e-02 -3.528e-03 -2.380e-03 -1.253e-03 / CHEB/ -1.682e-02 1.172e-03 7.594e-04 3.706e-04 /
19401. O2(157) + 2-BTP(1) ⇔ CH2O(20) + S(1538) PDepNetwork #432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.4+1.9+2.7+3.0
log10(k(10 bar)/[mole,m,s]) -0.5+1.9+2.7+3.0
Chebyshev(coeffs=[[5.89222,-0.0562031,-0.0381991,-0.0203732],[3.31577,0.0515483,0.0349175,0.0185129],[0.0484013,0.0110104,0.00745369,0.00394914],[-0.0168966,-0.00558661,-0.00367034,-0.00184069],[-0.0265921,-0.00506475,-0.00337282,-0.00173501],[-0.0169696,0.00151309,0.000951112,0.000436259]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = -93.25
! PDep reaction: PDepNetwork #432 ! Flux pairs: 2-BTP(1), S(1538); O2(157), CH2O(20); O2(157)+2-BTP(1)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.892e+00 -5.620e-02 -3.820e-02 -2.037e-02 / CHEB/ 3.316e+00 5.155e-02 3.492e-02 1.851e-02 / CHEB/ 4.840e-02 1.101e-02 7.454e-03 3.949e-03 / CHEB/ -1.690e-02 -5.587e-03 -3.670e-03 -1.841e-03 / CHEB/ -2.659e-02 -5.065e-03 -3.373e-03 -1.735e-03 / CHEB/ -1.697e-02 1.513e-03 9.511e-04 4.363e-04 /
19415. O2(4) + S(164) ⇔ CH2O(20) + S(1538) PDepNetwork #456
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+4.6+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +4.6+4.6+4.4+4.2
Chebyshev(coeffs=[[10.4735,-0.0204081,-0.0140553,-0.00766728],[-0.0883164,0.018119,0.0124284,0.00673346],[-0.196969,0.00198631,0.00141202,0.000810727],[-0.10094,-0.0001849,-0.000126252,-6.78374e-05],[-0.0439533,-0.000616619,-0.000426736,-0.000234684],[-0.0135466,-7.92383e-05,-5.50176e-05,-3.0422e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -125.70
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -123.21
! PDep reaction: PDepNetwork #456 ! Flux pairs: S(164), S(1538); O2(4), CH2O(20); O2(4)+S(164)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.047e+01 -2.041e-02 -1.406e-02 -7.667e-03 / CHEB/ -8.832e-02 1.812e-02 1.243e-02 6.733e-03 / CHEB/ -1.970e-01 1.986e-03 1.412e-03 8.107e-04 / CHEB/ -1.009e-01 -1.849e-04 -1.263e-04 -6.784e-05 / CHEB/ -4.395e-02 -6.166e-04 -4.267e-04 -2.347e-04 / CHEB/ -1.355e-02 -7.924e-05 -5.502e-05 -3.042e-05 /
19592. S(160) ⇔ CH2O(20) + S(1538) PDepNetwork #1413
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+9.6+9.6+9.6
log10(k(10 bar)/[mole,m,s]) +8.2+10.3+10.6+10.6
Chebyshev(coeffs=[[7.86728,0.892521,-0.0974863,0.00719145],[2.15445,1.04576,0.0118612,-0.0198861],[-0.321783,0.240183,0.086273,-0.000852645],[-0.191822,-0.0783164,0.0311672,0.0129197],[-0.0342922,-0.0944106,-0.0116604,0.00600284],[0.00842629,-0.0280516,-0.0179265,-0.0018143]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -57.42
S298 (cal/mol*K) = 42.87
G298 (kcal/mol) = -70.19
! PDep reaction: PDepNetwork #1413 ! Flux pairs: S(160), CH2O(20); S(160), S(1538); S(160)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.867e+00 8.925e-01 -9.749e-02 7.191e-03 / CHEB/ 2.154e+00 1.046e+00 1.186e-02 -1.989e-02 / CHEB/ -3.218e-01 2.402e-01 8.627e-02 -8.526e-04 / CHEB/ -1.918e-01 -7.832e-02 3.117e-02 1.292e-02 / CHEB/ -3.429e-02 -9.441e-02 -1.166e-02 6.003e-03 / CHEB/ 8.426e-03 -2.805e-02 -1.793e-02 -1.814e-03 /
19658. S(1538) + 2-BTP(1) ⇔ S(1538) + S(164) PDepNetwork #1450
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.0-8.2-2.8-0.0
log10(k(10 bar)/[mole,m,s]) -24.0-8.2-2.8-0.0
Chebyshev(coeffs=[[-15.693,-0.0163631,-0.0112827,-0.00616692],[23.028,0.0107599,0.00737858,0.00399569],[0.24072,0.00105839,0.000746377,0.000423196],[0.0362932,0.000390214,0.00027251,0.000152128],[-0.00531592,0.000281523,0.000195034,0.000107449],[-0.0107786,0.000144925,0.000100565,5.55534e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1450 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.569e+01 -1.636e-02 -1.128e-02 -6.167e-03 / CHEB/ 2.303e+01 1.076e-02 7.379e-03 3.996e-03 / CHEB/ 2.407e-01 1.058e-03 7.464e-04 4.232e-04 / CHEB/ 3.629e-02 3.902e-04 2.725e-04 1.521e-04 / CHEB/ -5.316e-03 2.815e-04 1.950e-04 1.074e-04 / CHEB/ -1.078e-02 1.449e-04 1.006e-04 5.555e-05 / DUPLICATE
19704. S(1538) + 2-BTP(1) ⇔ S(1538) + S(164) PDepNetwork #1449
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.3-7.5-2.7-0.3
log10(k(10 bar)/[mole,m,s]) -22.3-7.5-2.7-0.3
Chebyshev(coeffs=[[-14.2547,-0.0282147,-0.0192828,-0.0103822],[21.3899,0.0249406,0.0169279,0.00900586],[0.0447139,0.00231008,0.00167342,0.000988317],[-0.0722672,0.00068918,0.000482971,0.000271219],[-0.0515819,-0.000131984,-8.71511e-05,-4.40841e-05],[-0.0234029,-0.0003526,-0.000242436,-0.000131873]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1449 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.425e+01 -2.821e-02 -1.928e-02 -1.038e-02 / CHEB/ 2.139e+01 2.494e-02 1.693e-02 9.006e-03 / CHEB/ 4.471e-02 2.310e-03 1.673e-03 9.883e-04 / CHEB/ -7.227e-02 6.892e-04 4.830e-04 2.712e-04 / CHEB/ -5.158e-02 -1.320e-04 -8.715e-05 -4.408e-05 / CHEB/ -2.340e-02 -3.526e-04 -2.424e-04 -1.319e-04 / DUPLICATE
19748. S(1538) + 2-BTP(1) ⇔ S(1538) + S(164) PDepNetwork #1448
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.2-7.6-2.1+0.6
log10(k(10 bar)/[mole,m,s]) -23.2-7.6-2.2+0.6
Chebyshev(coeffs=[[-14.8683,-0.0278383,-0.0190693,-0.0103076],[22.7469,0.0193782,0.013151,0.00699491],[0.312848,0.00120562,0.000885875,0.000534106],[0.0544044,0.000896469,0.000619045,0.000339252],[-0.00137871,0.000517658,0.000358839,0.000197882],[-0.011595,0.00026128,0.000181621,0.000100617]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1448 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.487e+01 -2.784e-02 -1.907e-02 -1.031e-02 / CHEB/ 2.275e+01 1.938e-02 1.315e-02 6.995e-03 / CHEB/ 3.128e-01 1.206e-03 8.859e-04 5.341e-04 / CHEB/ 5.440e-02 8.965e-04 6.190e-04 3.393e-04 / CHEB/ -1.379e-03 5.177e-04 3.588e-04 1.979e-04 / CHEB/ -1.159e-02 2.613e-04 1.816e-04 1.006e-04 / DUPLICATE
19790. S(1538) + 2-BTP(1) ⇔ S(1538) + S(164) PDepNetwork #1447
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.5-6.1-1.4+0.8
log10(k(10 bar)/[mole,m,s]) -20.5-6.1-1.4+0.7
Chebyshev(coeffs=[[-12.5742,-0.0285856,-0.0195346,-0.0105162],[20.7957,0.024781,0.0168205,0.00894962],[-0.00676753,0.00303693,0.00216841,0.0012532],[-0.119517,0.00118977,0.000827664,0.000459175],[-0.0792826,-9.04882e-05,-5.68012e-05,-2.59009e-05],[-0.0333665,-0.000550347,-0.000377653,-0.000204736]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1447 ! Flux pairs: 2-BTP(1), S(164); S(1538), S(1538); S(1538)+2-BTP(1)(+M)=S(1538)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.257e+01 -2.859e-02 -1.953e-02 -1.052e-02 / CHEB/ 2.080e+01 2.478e-02 1.682e-02 8.950e-03 / CHEB/ -6.768e-03 3.037e-03 2.168e-03 1.253e-03 / CHEB/ -1.195e-01 1.190e-03 8.277e-04 4.592e-04 / CHEB/ -7.928e-02 -9.049e-05 -5.680e-05 -2.590e-05 / CHEB/ -3.337e-02 -5.503e-04 -3.777e-04 -2.047e-04 / DUPLICATE
20244. OH(2) + S(161) ⇔ S(273) PDepNetwork #1432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.1-9.0-6.2-4.7
log10(k(10 bar)/[mole,m,s]) -15.2-8.1-5.3-3.8
Chebyshev(coeffs=[[-9.1601,1.7662,-0.133762,-0.0515758],[10.8612,0.209022,0.108329,0.0321128],[0.205492,-0.0484157,-0.0179663,0.00106157],[0.241128,0.0333643,0.0163194,0.00413297],[0.0638462,0.0303115,0.0174809,0.00650944],[-0.0329775,-0.00277858,-0.000620051,0.000685452]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = -33.40
G298 (kcal/mol) = 10.58
! PDep reaction: PDepNetwork #1432 ! Flux pairs: OH(2), S(273); S(161), S(273); OH(2)+S(161)(+M)=S(273)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.160e+00 1.766e+00 -1.338e-01 -5.158e-02 / CHEB/ 1.086e+01 2.090e-01 1.083e-01 3.211e-02 / CHEB/ 2.055e-01 -4.842e-02 -1.797e-02 1.062e-03 / CHEB/ 2.411e-01 3.336e-02 1.632e-02 4.133e-03 / CHEB/ 6.385e-02 3.031e-02 1.748e-02 6.509e-03 / CHEB/ -3.298e-02 -2.779e-03 -6.201e-04 6.855e-04 /
20246. OH(2) + S(161) ⇔ HO2(13) + S(164) PDepNetwork #1432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.4-7.1-1.5+1.2
log10(k(10 bar)/[mole,m,s]) -24.4-7.1-1.5+1.2
Chebyshev(coeffs=[[-16.0993,-0.0122093,-0.00839615,-0.00456867],[25.0996,-0.0135062,-0.00925438,-0.00500467],[-0.0504995,-0.00220745,-0.00150755,-0.000810675],[-0.0815236,0.00546358,0.00373539,0.00201247],[-0.0507861,0.00605516,0.00412537,0.00220918],[-0.0289246,0.00252019,0.00170532,0.00090239]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58
G298 (kcal/mol) = 71.29
! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.610e+01 -1.221e-02 -8.396e-03 -4.569e-03 / CHEB/ 2.510e+01 -1.351e-02 -9.254e-03 -5.005e-03 / CHEB/ -5.050e-02 -2.207e-03 -1.508e-03 -8.107e-04 / CHEB/ -8.152e-02 5.464e-03 3.735e-03 2.012e-03 / CHEB/ -5.079e-02 6.055e-03 4.125e-03 2.209e-03 / CHEB/ -2.892e-02 2.520e-03 1.705e-03 9.024e-04 / DUPLICATE
20247. OH(2) + S(161) ⇔ O2(4) + S(140) PDepNetwork #1432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.6-4.9-1.7-0.0
log10(k(10 bar)/[mole,m,s]) -13.7-5.0-1.8-0.1
Chebyshev(coeffs=[[-6.26493,-0.152881,-0.0921571,-0.0395817],[12.7476,0.140726,0.078009,0.0275052],[0.344625,-0.0516316,-0.0253124,-0.0058995],[0.113244,0.0296537,0.0157026,0.00495797],[0.029395,0.0206524,0.0133824,0.0063802],[-0.00295184,-0.00171566,-0.000608012,0.000181014]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 27.76
S298 (cal/mol*K) = 14.02
G298 (kcal/mol) = 23.58
! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(140); OH(2), O2(4); OH(2)+S(161)(+M)=O2(4)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.265e+00 -1.529e-01 -9.216e-02 -3.958e-02 / CHEB/ 1.275e+01 1.407e-01 7.801e-02 2.751e-02 / CHEB/ 3.446e-01 -5.163e-02 -2.531e-02 -5.899e-03 / CHEB/ 1.132e-01 2.965e-02 1.570e-02 4.958e-03 / CHEB/ 2.939e-02 2.065e-02 1.338e-02 6.380e-03 / CHEB/ -2.952e-03 -1.716e-03 -6.080e-04 1.810e-04 /
20248. OH(2) + S(161) ⇔ HBR(92) + S(162) PDepNetwork #1432
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.1-13.3-8.2-5.5
log10(k(10 bar)/[mole,m,s]) -27.1-13.3-8.2-5.5
Chebyshev(coeffs=[[-18.6392,-0.02094,-0.01438,-0.0078065],[19.8947,-0.00799064,-0.00536236,-0.00279606],[0.729589,-0.000794436,-0.000569669,-0.000331365],[0.201474,0.00957892,0.00647723,0.00342365],[0.0551175,0.00794998,0.00536195,0.0028213],[0.00471972,0.00188395,0.00126805,0.000664742]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = 18.14
! PDep reaction: PDepNetwork #1432 ! Flux pairs: S(161), S(162); OH(2), HBR(92); OH(2)+S(161)(+M)=HBR(92)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.864e+01 -2.094e-02 -1.438e-02 -7.807e-03 / CHEB/ 1.989e+01 -7.991e-03 -5.362e-03 -2.796e-03 / CHEB/ 7.296e-01 -7.944e-04 -5.697e-04 -3.314e-04 / CHEB/ 2.015e-01 9.579e-03 6.477e-03 3.424e-03 / CHEB/ 5.512e-02 7.950e-03 5.362e-03 2.821e-03 / CHEB/ 4.720e-03 1.884e-03 1.268e-03 6.647e-04 /
20301. OH(2) + S(161) ⇔ OH(2) + S(200) PDepNetwork #1433
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.4-3.6+0.7+2.7
log10(k(10 bar)/[mole,m,s]) -16.5-3.7+0.6+2.7
Chebyshev(coeffs=[[-8.85587,-0.195963,-0.120522,-0.0530161],[18.8378,0.085001,0.0488036,0.0181106],[-0.00951469,0.0166154,0.011854,0.00672609],[-0.000502215,0.0475543,0.026975,0.00971954],[-0.00608326,0.0244782,0.0145233,0.00586994],[-0.0152689,-0.00345212,-0.00127536,0.00025539]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #1433 ! Flux pairs: S(161), S(200); OH(2), OH(2); OH(2)+S(161)(+M)=OH(2)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.856e+00 -1.960e-01 -1.205e-01 -5.302e-02 / CHEB/ 1.884e+01 8.500e-02 4.880e-02 1.811e-02 / CHEB/ -9.515e-03 1.662e-02 1.185e-02 6.726e-03 / CHEB/ -5.022e-04 4.755e-02 2.697e-02 9.720e-03 / CHEB/ -6.083e-03 2.448e-02 1.452e-02 5.870e-03 / CHEB/ -1.527e-02 -3.452e-03 -1.275e-03 2.554e-04 /
20302. OH(2) + S(161) ⇔ HO2(13) + S(164) PDepNetwork #1433
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.9-6.3-1.0+1.6
log10(k(10 bar)/[mole,m,s]) -23.0-6.4-1.0+1.6
Chebyshev(coeffs=[[-14.9158,-0.12003,-0.0779702,-0.0382973],[24.2899,0.0348329,0.0220111,0.0102198],[-0.182796,0.00871427,0.00596863,0.00321956],[-0.0806004,0.0361805,0.0222053,0.00968884],[-0.0385845,0.0202904,0.0126453,0.0057076],[-0.0265343,-0.000933441,-0.000322061,0.000109397]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 76.83
S298 (cal/mol*K) = 18.58
G298 (kcal/mol) = 71.29
! PDep reaction: PDepNetwork #1433 ! Flux pairs: S(161), S(164); OH(2), HO2(13); OH(2)+S(161)(+M)=HO2(13)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.492e+01 -1.200e-01 -7.797e-02 -3.830e-02 / CHEB/ 2.429e+01 3.483e-02 2.201e-02 1.022e-02 / CHEB/ -1.828e-01 8.714e-03 5.969e-03 3.220e-03 / CHEB/ -8.060e-02 3.618e-02 2.221e-02 9.689e-03 / CHEB/ -3.858e-02 2.029e-02 1.265e-02 5.708e-03 / CHEB/ -2.653e-02 -9.334e-04 -3.221e-04 1.094e-04 / DUPLICATE
21349. BR(90) + S(4420) ⇔ S(1362) PDepNetwork #1547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+4.8+5.0+4.6
log10(k(10 bar)/[mole,m,s]) +2.5+4.9+5.3+5.2
Chebyshev(coeffs=[[8.466,0.227441,-0.0990188,-0.0284797],[2.71418,0.636909,-0.0183052,0.0187277],[-0.479715,0.407598,-0.0166376,-0.00181185],[-0.340502,0.205124,0.0050544,-0.00730467],[-0.172065,0.066486,0.0152816,-0.00420679],[-0.0684104,-0.000369584,0.0123965,0.000905169]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -31.95
G298 (kcal/mol) = -45.19
! PDep reaction: PDepNetwork #1547 ! Flux pairs: BR(90), S(1362); S(4420), S(1362); BR(90)+S(4420)(+M)=S(1362)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 2.274e-01 -9.902e-02 -2.848e-02 / CHEB/ 2.714e+00 6.369e-01 -1.831e-02 1.873e-02 / CHEB/ -4.797e-01 4.076e-01 -1.664e-02 -1.812e-03 / CHEB/ -3.405e-01 2.051e-01 5.054e-03 -7.305e-03 / CHEB/ -1.721e-01 6.649e-02 1.528e-02 -4.207e-03 / CHEB/ -6.841e-02 -3.696e-04 1.240e-02 9.052e-04 /
15568. S(3312) ⇔ BR(90) + S(4420) PDepNetwork #1201
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.8+9.4+9.0+8.8
log10(k(10 bar)/[mole,m,s]) +10.7+10.3+10.0+9.8
Chebyshev(coeffs=[[9.47289,1.79513,-0.110583,-0.0421181],[-0.518498,0.165218,0.100048,0.0342647],[-0.238687,-0.0206914,-0.00224585,0.00787373],[-0.0764456,-0.00348071,-0.00884459,-0.00240847],[-0.0209992,0.00852201,-0.00465518,-0.00284137],[-0.00777112,0.0121281,0.000315756,-0.00237098]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -3.56
S298 (cal/mol*K) = 21.60
G298 (kcal/mol) = -10.00
! PDep reaction: PDepNetwork #1201 ! Flux pairs: S(3312), BR(90); S(3312), S(4420); S(3312)(+M)=BR(90)+S(4420)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.473e+00 1.795e+00 -1.106e-01 -4.212e-02 / CHEB/ -5.185e-01 1.652e-01 1.000e-01 3.426e-02 / CHEB/ -2.387e-01 -2.069e-02 -2.246e-03 7.874e-03 / CHEB/ -7.645e-02 -3.481e-03 -8.845e-03 -2.408e-03 / CHEB/ -2.100e-02 8.522e-03 -4.655e-03 -2.841e-03 / CHEB/ -7.771e-03 1.213e-02 3.158e-04 -2.371e-03 /
20894. S(127) + S(3312) ⇔ 2-BTP(1) + S(4420) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -82.24
S298 (cal/mol*K) = -12.82
G298 (kcal/mol) = -78.42
! Template reaction: Disproportionation-Y ! Flux pairs: S(127), 2-BTP(1); S(3312), S(4420); ! Estimated from node Root_N-4R->F S(127)+S(3312)=2-BTP(1)+S(4420) 1.916180e+15 -0.546 0.000
20931. H(8) + S(3312) ⇔ HBR(92) + S(4420) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+7.7+7.4+7.1
Arrhenius(A=(5.67638e+14,'m^3/(mol*s)'), n=-2.29036, Ea=(3.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5353761637582248, var=0.9750981963182922, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R""")
H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -90.92
! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H_Ext-1R!H-R H(8)+S(3312)=HBR(92)+S(4420) 5.676380e+20 -2.290 0.864
21069. CH3(19) + S(3312) ⇔ CBr(425) + S(4420) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -71.42
! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(3312)=CBr(425)+S(4420) 1.916180e+15 -0.546 0.000
21181. CH2(T)(18) + S(3312) ⇔ CH2Br(969) + S(4420) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -84.19
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -83.14
! Template reaction: Disproportionation-Y ! Flux pairs: S(3312), S(4420); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(3312)=CH2Br(969)+S(4420) 1.916180e+15 -0.546 0.000
21305. S(4420) ⇔ CF2(43) + C2H3(29) PDepNetwork #1472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.1-2.1+3.0+5.3
log10(k(10 bar)/[mole,m,s]) -19.0-1.6+3.7+6.2
Chebyshev(coeffs=[[-17.378,0.782709,-0.192204,0.0271869],[24.7059,0.790723,-0.0266317,-0.0537788],[-0.45283,0.262076,0.075713,-0.0253313],[-0.220096,0.0397563,0.0494539,0.00704894],[-0.0787277,-0.023807,0.0124642,0.0120222],[-0.0147255,-0.0273868,-0.00522117,0.00585252]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 78.57
S298 (cal/mol*K) = 40.43
G298 (kcal/mol) = 66.52
! PDep reaction: PDepNetwork #1472 ! Flux pairs: S(4420), CF2(43); S(4420), C2H3(29); S(4420)(+M)=CF2(43)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.738e+01 7.827e-01 -1.922e-01 2.719e-02 / CHEB/ 2.471e+01 7.907e-01 -2.663e-02 -5.378e-02 / CHEB/ -4.528e-01 2.621e-01 7.571e-02 -2.533e-02 / CHEB/ -2.201e-01 3.976e-02 4.945e-02 7.049e-03 / CHEB/ -7.873e-02 -2.381e-02 1.246e-02 1.202e-02 / CHEB/ -1.473e-02 -2.739e-02 -5.221e-03 5.853e-03 /
2448. S(774) ⇔ H(8) + S(965) PDepNetwork #446
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.8-4.5+1.8+4.4
log10(k(10 bar)/[mole,m,s]) -26.6-4.7+1.9+4.9
Chebyshev(coeffs=[[-23.7089,-0.560545,-0.306103,0.0147133],[30.5192,1.41916,-0.0564486,-0.0704625],[-0.580491,0.46955,0.057002,-0.00598207],[-0.399876,0.121129,0.0413164,0.00583644],[-0.187595,0.0691034,0.0283692,-0.00496562],[-0.0787608,0.0649014,0.0230635,-0.00406656]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 94.18
S298 (cal/mol*K) = 36.08
G298 (kcal/mol) = 83.42
! PDep reaction: PDepNetwork #446 ! Flux pairs: S(774), H(8); S(774), S(965); S(774)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.371e+01 -5.605e-01 -3.061e-01 1.471e-02 / CHEB/ 3.052e+01 1.419e+00 -5.645e-02 -7.046e-02 / CHEB/ -5.805e-01 4.696e-01 5.700e-02 -5.982e-03 / CHEB/ -3.999e-01 1.211e-01 4.132e-02 5.836e-03 / CHEB/ -1.876e-01 6.910e-02 2.837e-02 -4.966e-03 / CHEB/ -7.876e-02 6.490e-02 2.306e-02 -4.067e-03 /
2525. S(787) ⇔ H(8) + S(965) PDepNetwork #472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.8-3.5+2.2+4.7
log10(k(10 bar)/[mole,m,s]) -21.8-3.3+2.6+5.3
Chebyshev(coeffs=[[-19.7483,0.488517,-0.0975865,0.000803227],[26.4411,0.607393,-0.0717279,-0.0038279],[-0.443257,0.376287,-0.03638,-0.00521118],[-0.247415,0.170104,0.0162861,-0.0188706],[-0.132078,0.0553109,0.0346374,-0.0110621],[-0.0802601,0.0234667,0.0217396,0.000770261]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 82.88
S298 (cal/mol*K) = 28.16
G298 (kcal/mol) = 74.48
! PDep reaction: PDepNetwork #472 ! Flux pairs: S(787), H(8); S(787), S(965); S(787)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.975e+01 4.885e-01 -9.759e-02 8.032e-04 / CHEB/ 2.644e+01 6.074e-01 -7.173e-02 -3.828e-03 / CHEB/ -4.433e-01 3.763e-01 -3.638e-02 -5.211e-03 / CHEB/ -2.474e-01 1.701e-01 1.629e-02 -1.887e-02 / CHEB/ -1.321e-01 5.531e-02 3.464e-02 -1.106e-02 / CHEB/ -8.026e-02 2.347e-02 2.174e-02 7.703e-04 /
2584. S(140) + S(965) ⇔ 2-BTP(1) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.9+5.9+5.9
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(19.1409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -40.78
S298 (cal/mol*K) = -14.11
G298 (kcal/mol) = -36.58
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(965)=2-BTP(1)+S(787) 2.038869e+18 -1.804 4.575
2601. HO2(13) + S(965) ⇔ O2(4) + S(787) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.2+5.8+5.5
Arrhenius(A=(8.53062e+13,'m^3/(mol*s)'), n=-2.53648, Ea=(2.24474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F""")
H298 (kcal/mol) = -33.71
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = -31.78
! Template reaction: H_Abstraction ! Flux pairs: S(965), S(787); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_1BrCClHINOPSSi->O_Ext-1O-R_N-5R!H->C_N-5BrClFINOPSSi-u0_Ext-4C-R_N-6R!H->F HO2(13)+S(965)=O2(4)+S(787) 8.530620e+19 -2.536 0.537
2680. S(788) ⇔ H(8) + S(965) PDepNetwork #473
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.4-4.1+1.9+4.4
log10(k(10 bar)/[mole,m,s]) -25.3-4.5+1.8+4.6
Chebyshev(coeffs=[[-22.3787,-0.881325,-0.481986,-0.0469019],[28.7404,1.41378,-0.0441664,-0.0575972],[-0.397818,0.405352,0.0333427,-0.00556795],[-0.441159,0.113608,0.0381447,0.00547191],[-0.210073,0.108379,0.0447407,-0.00299525],[-0.0577399,0.102532,0.037472,-0.00298594]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 85.11
S298 (cal/mol*K) = 34.86
G298 (kcal/mol) = 74.72
! PDep reaction: PDepNetwork #473 ! Flux pairs: S(788), H(8); S(788), S(965); S(788)(+M)=H(8)+S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.238e+01 -8.813e-01 -4.820e-01 -4.690e-02 / CHEB/ 2.874e+01 1.414e+00 -4.417e-02 -5.760e-02 / CHEB/ -3.978e-01 4.054e-01 3.334e-02 -5.568e-03 / CHEB/ -4.412e-01 1.136e-01 3.814e-02 5.472e-03 / CHEB/ -2.101e-01 1.084e-01 4.474e-02 -2.995e-03 / CHEB/ -5.774e-02 1.025e-01 3.747e-02 -2.986e-03 /
8540. CH3CO(34) + S(965) ⇔ CH2CO(28) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.9+5.9+5.8
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(19.9337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -39.92
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -38.56
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(965)=CH2CO(28)+S(787) 2.038869e+18 -1.804 4.764
8542. CH2CHO(35) + S(965) ⇔ CH2CO(28) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -45.43
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -44.68
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(965)=CH2CO(28)+S(787) 9.661000e+09 0.617 0.000
8647. S(641) + S(965) ⇔ CF3CCH(84) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.8+5.9
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(14.5707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -40.81
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -39.08
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+S(965)=CF3CCH(84)+S(787) 2.000000e+12 0.000 3.482
8649. S(127) + S(965) ⇔ CF3CCH(84) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.7
Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(18.6255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -41.36
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -39.47
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(965)=CF3CCH(84)+S(787) 1.359246e+18 -1.804 4.452
12167. HCO(17) + S(965) ⇔ CO(15) + S(787) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+6.8+6.4+6.0
Arrhenius(A=(9.47741e+17,'m^3/(mol*s)'), n=-3.53908, Ea=(9.81819,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6550614866404488, var=2.25204580030794, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R""")
H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -65.06
! Template reaction: CO_Disproportionation ! Flux pairs: S(965), S(787); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R HCO(17)+S(965)=CO(15)+S(787) 9.477410e+23 -3.539 2.347
12200. CH3(19) + S(787) ⇔ CH4(3) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.0+5.1+5.9
Arrhenius(A=(1.67996e-15,'m^3/(mol*s)'), n=6.26068, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.015904595221307, var=43.24262781646915, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -1.15
G298 (kcal/mol) = -21.76
! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_Sp-4R!H=1CCHHNNOO_N-4R!H->O_Ext-4BrCClFNS-R_N-1CHNO->N_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(787)=CH4(3)+S(965) 1.679958e-09 6.261 0.000
12245. CH2Br(969) + S(787) ⇔ CBr(425) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.1+5.1+5.7
Arrhenius(A=(1.08401e-09,'m^3/(mol*s)'), n=4.50085, Ea=(7.50093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -16.15
! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_N-Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(787)=CBr(425)+S(965) 1.084012e-03 4.501 1.793
13530. CH2OH(33) + S(965) ⇔ CH2O(20) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.1+7.2
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=1.93473e-08, Ea=(9.7907,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS""")
H298 (kcal/mol) = -52.80
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -50.77
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_N-Sp-5BrCClOS-4BrCCClNOSS_5BrCClOS->C_2R!H->C_Sp-5C=4CNS CH2OH(33)+S(965)=CH2O(20)+S(787) 3.010000e+13 0.000 2.340
13532. CH3O(27) + S(965) ⇔ CH2O(20) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.8+7.8
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(3.03644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -61.88
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -60.56
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(965)=CH2O(20)+S(787) 7.230000e+13 0.000 0.726
15950. C2H5(32) + S(965) ⇔ C2H4(30) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.0+6.1+6.1
Arrhenius(A=(4.56e+08,'m^3/(mol*s)'), n=-0.7, Ea=(10.2428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -46.83
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = -44.93
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_N-Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(965)=C2H4(30)+S(787) 4.560000e+14 -0.700 2.448
17101. C2H3(29) + S(965) ⇔ C2H2(23) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+07,'m^3/(mol*s)'), n=-0.304179, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.14508322974677523, var=0.22718626908316414, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -47.12
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -44.56
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(965)=C2H2(23)+S(787) 2.768720e+13 -0.304 0.000
18325. S(427) + S(965) ⇔ S(1838) + S(787) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.7+5.9+6.0
Arrhenius(A=(2.42e+06,'m^3/(mol*s)'), n=-1.85831e-08, Ea=(13.6553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N-Sp-5CF-4C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -9.57
G298 (kcal/mol) = -41.74
! Template reaction: Disproportionation ! Flux pairs: S(965), S(787); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_N- ! Sp-5CF-4C ! Multiplied by reaction path degeneracy 2.0 S(427)+S(965)=S(1838)+S(787) 2.420000e+12 -0.000 3.264
20965. BR(90) + S(787) ⇔ HBR(92) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+9.9+9.0+8.0
Arrhenius(A=(1.70966e+49,'m^3/(mol*s)'), n=-11.9525, Ea=(66.2819,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-11.080580175420979, var=301.6099916371658, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 6.40
G298 (kcal/mol) = -6.44
! Template reaction: H_Abstraction ! Flux pairs: S(787), S(965); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(787)=HBR(92)+S(965) 1.709660e+55 -11.953 15.842
37441. CF3(45) + S(5991) ⇔ S(965) PDepNetwork #2572
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.2+5.9+6.1+5.9
log10(k(10 bar)/[mole,m,s]) +4.2+6.0+6.5+6.6
Chebyshev(coeffs=[[10.3042,0.379855,-0.0479102,-0.00208452],[1.80004,0.676294,-0.0757518,-0.00580995],[-0.206689,0.470061,-0.0297827,-0.00849743],[-0.236628,0.240211,0.0120697,-0.00828096],[-0.1343,0.0727697,0.0288933,-0.00414877],[-0.0533253,-0.00518163,0.0220114,0.00107997]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -46.15
S298 (cal/mol*K) = -36.49
G298 (kcal/mol) = -35.28
! PDep reaction: PDepNetwork #2572 ! Flux pairs: CF3(45), S(965); S(5991), S(965); CF3(45)+S(5991)(+M)=S(965)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.030e+01 3.799e-01 -4.791e-02 -2.085e-03 / CHEB/ 1.800e+00 6.763e-01 -7.575e-02 -5.810e-03 / CHEB/ -2.067e-01 4.701e-01 -2.978e-02 -8.497e-03 / CHEB/ -2.366e-01 2.402e-01 1.207e-02 -8.281e-03 / CHEB/ -1.343e-01 7.277e-02 2.889e-02 -4.149e-03 / CHEB/ -5.333e-02 -5.182e-03 2.201e-02 1.080e-03 /
21695. S(5991) ⇔ C2H(22) + S(127) PDepNetwork #1598
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -47.8-15.3-4.8+0.2
log10(k(10 bar)/[mole,m,s]) -46.8-14.4-4.0+1.0
Chebyshev(coeffs=[[-43.5607,1.91823,-0.0441387,-0.0144643],[47.0529,-0.135853,-0.072915,-0.0235129],[-0.17136,-0.0714639,-0.0374651,-0.011272],[-0.239489,-0.0102842,-0.00437093,-0.00041144],[-0.0930907,0.0187543,0.0106164,0.00381491],[-0.0123478,0.0157337,0.0082052,0.00230085]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 138.67
S298 (cal/mol*K) = 42.73
G298 (kcal/mol) = 125.94
! PDep reaction: PDepNetwork #1598 ! Flux pairs: S(5991), C2H(22); S(5991), S(127); S(5991)(+M)=C2H(22)+S(127)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.356e+01 1.918e+00 -4.414e-02 -1.446e-02 / CHEB/ 4.705e+01 -1.359e-01 -7.291e-02 -2.351e-02 / CHEB/ -1.714e-01 -7.146e-02 -3.747e-02 -1.127e-02 / CHEB/ -2.395e-01 -1.028e-02 -4.371e-03 -4.114e-04 / CHEB/ -9.309e-02 1.875e-02 1.062e-02 3.815e-03 / CHEB/ -1.235e-02 1.573e-02 8.205e-03 2.301e-03 /
21775. S(130) + S(787) ⇔ 2-BTP(1) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.4+6.9
Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(14.8351,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -27.87
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -27.45
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 S(130)+S(787)=2-BTP(1)+S(965) 2.778420e+03 2.980 3.546
21484. O2(4) + S(965) ⇔ S(6009) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.5+6.5
Arrhenius(A=(7.6844e+07,'m^3/(mol*s)'), n=-0.361029, Ea=(6.33897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -22.88
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -12.41
! Template reaction: R_Recombination ! Flux pairs: S(965), S(6009); O2(4), S(6009); ! Estimated from node ! Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_Sp-5R!H-4R!H_Ext-2C-R ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(965)=S(6009) 7.684400e+13 -0.361 1.515
23089. O2(4) + HCO(17) ⇔ O(9) + CHO2(230) PDepNetwork #229
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.8+2.9+4.5+5.3
log10(k(10 bar)/[mole,m,s]) -1.8+2.9+4.5+5.3
Chebyshev(coeffs=[[4.92398,-0.0315807,-0.0213838,-0.0113302],[6.7205,0.0392756,0.026416,0.0138309],[0.108748,-0.00760941,-0.00489055,-0.00234825],[0.00309587,-0.000863134,-0.000685177,-0.000455984],[-0.0128131,-6.56713e-05,-4.4551e-05,-2.40496e-05],[-0.00915929,-4.05674e-06,-1.42484e-06,5.23018e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = 20.38
! PDep reaction: PDepNetwork #229 ! Flux pairs: HCO(17), CHO2(230); O2(4), O(9); O2(4)+HCO(17)(+M)=O(9)+CHO2(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.924e+00 -3.158e-02 -2.138e-02 -1.133e-02 / CHEB/ 6.720e+00 3.928e-02 2.642e-02 1.383e-02 / CHEB/ 1.087e-01 -7.609e-03 -4.891e-03 -2.348e-03 / CHEB/ 3.096e-03 -8.631e-04 -6.852e-04 -4.560e-04 / CHEB/ -1.281e-02 -6.567e-05 -4.455e-05 -2.405e-05 / CHEB/ -9.159e-03 -4.057e-06 -1.425e-06 5.230e-07 /
21969. S(6009) ⇔ S(6180) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+8.9+10.0+10.5
Arrhenius(A=(3.47e+11,'s^-1'), n=0.15, Ea=(58.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = 0.39
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(6009), S(6180); ! Estimated using template [R5_SS_T;triplebond_intra_H;radadd_intra] for rate rule [R5_SS_T;triplebond_intra_H;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(6009)=S(6180) 3.470000e+11 0.150 14.000
23883. OH(2) + C2H(22) ⇔ O(9) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+9.5+9.6+9.6
Arrhenius(A=(7.14326e+07,'m^3/(mol*s)'), n=0.537892, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_N-1O-u0',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_N-1O-u0""")
H298 (kcal/mol) = -30.52
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -28.01
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); OH(2), O(9); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_1BrCClHINOPSSi->O_N-1O-u0 OH(2)+C2H(22)=O(9)+C2H2(23) 7.143260e+13 0.538 0.000
18794. CH3(19) + CF3CCH(84) ⇔ CF3(45) + C#CC(5272) PDepNetwork #526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.1+4.3+5.2+5.5
log10(k(10 bar)/[mole,m,s]) +0.1+4.0+5.0+5.4
Chebyshev(coeffs=[[7.48301,-1.22677,-0.104108,0.00536063],[4.23956,1.02365,-0.0441699,-0.023628],[0.0899979,0.28563,0.0843398,-0.0163145],[-0.13601,-0.0517548,0.0552307,0.0113911],[-0.0497381,-0.0739713,-0.000590163,0.0134708],[0.00535543,-0.0173493,-0.0143767,0.00221498]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.55
S298 (cal/mol*K) = 3.65
G298 (kcal/mol) = -3.64
! PDep reaction: PDepNetwork #526 ! Flux pairs: CF3CCH(84), C#CC(5272); CH3(19), CF3(45); CH3(19)+CF3CCH(84)(+M)=CF3(45)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.483e+00 -1.227e+00 -1.041e-01 5.361e-03 / CHEB/ 4.240e+00 1.024e+00 -4.417e-02 -2.363e-02 / CHEB/ 9.000e-02 2.856e-01 8.434e-02 -1.631e-02 / CHEB/ -1.360e-01 -5.175e-02 5.523e-02 1.139e-02 / CHEB/ -4.974e-02 -7.397e-02 -5.902e-04 1.347e-02 / CHEB/ 5.355e-03 -1.735e-02 -1.438e-02 2.215e-03 /
20290. H(8) + S(2407) ⇔ CF3(45) + C#CC(5272) PDepNetwork #1366
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+7.6+8.1+8.3
log10(k(10 bar)/[mole,m,s]) +5.0+7.5+8.0+8.3
Chebyshev(coeffs=[[11.6824,-0.851949,-0.151576,0.0150559],[2.88423,0.952189,0.0990855,-0.0399687],[-0.00211113,0.0300091,0.0905216,0.0163569],[-0.091,-0.119765,-0.0153555,0.0165238],[-0.00160603,-0.0368491,-0.027546,-0.00386838],[0.0225169,0.0124004,-0.00408497,-0.00582931]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -7.72
S298 (cal/mol*K) = 8.31
G298 (kcal/mol) = -10.19
! PDep reaction: PDepNetwork #1366 ! Flux pairs: S(2407), C#CC(5272); H(8), CF3(45); H(8)+S(2407)(+M)=CF3(45)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.168e+01 -8.519e-01 -1.516e-01 1.506e-02 / CHEB/ 2.884e+00 9.522e-01 9.909e-02 -3.997e-02 / CHEB/ -2.111e-03 3.001e-02 9.052e-02 1.636e-02 / CHEB/ -9.100e-02 -1.198e-01 -1.536e-02 1.652e-02 / CHEB/ -1.606e-03 -3.685e-02 -2.755e-02 -3.868e-03 / CHEB/ 2.252e-02 1.240e-02 -4.085e-03 -5.829e-03 /
24208. C#CC(5272) ⇔ CH2(S)(25) + C2H2(23) PDepNetwork #1686
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.1-10.8-3.3+0.3
log10(k(10 bar)/[mole,m,s]) -34.6-10.1-2.4+1.2
Chebyshev(coeffs=[[-32.4666,1.33043,-0.252609,-0.0205423],[35.5195,0.501229,0.139056,-0.0254221],[-0.43211,0.118353,0.067008,0.0156786],[-0.24122,0.00957438,0.0164481,0.0120978],[-0.102857,-0.0107905,-0.00131434,0.00374352],[-0.0344087,-0.00844776,-0.00393264,-0.000246562]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 112.80
S298 (cal/mol*K) = 34.23
G298 (kcal/mol) = 102.60
! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH2(S)(25); C#CC(5272), C2H2(23); C#CC(5272)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.247e+01 1.330e+00 -2.526e-01 -2.054e-02 / CHEB/ 3.552e+01 5.012e-01 1.391e-01 -2.542e-02 / CHEB/ -4.321e-01 1.184e-01 6.701e-02 1.568e-02 / CHEB/ -2.412e-01 9.574e-03 1.645e-02 1.210e-02 / CHEB/ -1.029e-01 -1.079e-02 -1.314e-03 3.744e-03 / CHEB/ -3.441e-02 -8.448e-03 -3.933e-03 -2.466e-04 /
24209. C#CC(5272) ⇔ CH3(19) + C2H(22) PDepNetwork #1686
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.7-11.8-3.4+0.6
log10(k(10 bar)/[mole,m,s]) -37.9-10.9-2.4+1.6
Chebyshev(coeffs=[[-35.6913,1.70941,-0.159981,-0.0541085],[39.4154,0.237638,0.119391,0.0293395],[-0.510451,0.0381738,0.0277634,0.0154787],[-0.249708,-0.0018511,0.00148275,0.00313811],[-0.0985821,-0.00546499,-0.00286896,-0.000727868],[-0.0309168,-0.00282587,-0.00190047,-0.000970683]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 38.35
G298 (kcal/mol) = 115.11
! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH3(19); C#CC(5272), C2H(22); C#CC(5272)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.569e+01 1.709e+00 -1.600e-01 -5.411e-02 / CHEB/ 3.942e+01 2.376e-01 1.194e-01 2.934e-02 / CHEB/ -5.105e-01 3.817e-02 2.776e-02 1.548e-02 / CHEB/ -2.497e-01 -1.851e-03 1.483e-03 3.138e-03 / CHEB/ -9.858e-02 -5.465e-03 -2.869e-03 -7.279e-04 / CHEB/ -3.092e-02 -2.826e-03 -1.900e-03 -9.707e-04 /
24298. 2-BTP(1) + C#CC(5272) ⇔ S(164) + C#CC(5272) PDepNetwork #1736
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.6-6.5-1.6+0.8
log10(k(10 bar)/[mole,m,s]) -20.6-6.5-1.6+0.8
Chebyshev(coeffs=[[-12.5107,-0.0229403,-0.0157562,-0.00855557],[20.513,0.0166308,0.0113379,0.00607832],[0.24441,0.000893323,0.00065724,0.000397054],[0.0354799,0.000569599,0.000394754,0.000217642],[-0.0069206,0.000328072,0.000227922,0.000126151],[-0.0139584,0.000193155,0.000134199,7.42853e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1736 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.251e+01 -2.294e-02 -1.576e-02 -8.556e-03 / CHEB/ 2.051e+01 1.663e-02 1.134e-02 6.078e-03 / CHEB/ 2.444e-01 8.933e-04 6.572e-04 3.971e-04 / CHEB/ 3.548e-02 5.696e-04 3.948e-04 2.176e-04 / CHEB/ -6.921e-03 3.281e-04 2.279e-04 1.262e-04 / CHEB/ -1.396e-02 1.932e-04 1.342e-04 7.429e-05 / DUPLICATE
24341. 2-BTP(1) + C#CC(5272) ⇔ S(164) + C#CC(5272) PDepNetwork #1735
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.4-6.4-1.6+0.8
log10(k(10 bar)/[mole,m,s]) -20.4-6.4-1.6+0.8
Chebyshev(coeffs=[[-12.3564,-0.0225656,-0.0155017,-0.00841998],[20.3755,0.0164671,0.0112298,0.00602361],[0.242702,0.000809081,0.000598726,0.000364685],[0.0346849,0.000504841,0.000350112,0.000193251],[-0.0079977,0.000300953,0.000209114,0.000115771],[-0.0153106,0.00018788,0.000130505,7.22142e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1735 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.236e+01 -2.257e-02 -1.550e-02 -8.420e-03 / CHEB/ 2.038e+01 1.647e-02 1.123e-02 6.024e-03 / CHEB/ 2.427e-01 8.091e-04 5.987e-04 3.647e-04 / CHEB/ 3.468e-02 5.048e-04 3.501e-04 1.933e-04 / CHEB/ -7.998e-03 3.010e-04 2.091e-04 1.158e-04 / CHEB/ -1.531e-02 1.879e-04 1.305e-04 7.221e-05 / DUPLICATE
24382. 2-BTP(1) + C#CC(5272) ⇔ S(164) + C#CC(5272) PDepNetwork #1734
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.3-5.6-0.6+1.9
log10(k(10 bar)/[mole,m,s]) -20.3-5.6-0.6+1.9
Chebyshev(coeffs=[[-12.1196,-0.0241442,-0.0165756,-0.00899359],[21.3196,0.0166869,0.011365,0.00608258],[0.237124,0.00116253,0.000842383,0.000497793],[0.0223993,0.000896272,0.000619698,0.000340313],[-0.0196164,0.000562764,0.000390186,0.000215243],[-0.0236684,0.000331207,0.000229897,0.000127058]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1734 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.212e+01 -2.414e-02 -1.658e-02 -8.994e-03 / CHEB/ 2.132e+01 1.669e-02 1.137e-02 6.083e-03 / CHEB/ 2.371e-01 1.163e-03 8.424e-04 4.978e-04 / CHEB/ 2.240e-02 8.963e-04 6.197e-04 3.403e-04 / CHEB/ -1.962e-02 5.628e-04 3.902e-04 2.152e-04 / CHEB/ -2.367e-02 3.312e-04 2.299e-04 1.271e-04 / DUPLICATE
24421. 2-BTP(1) + C#CC(5272) ⇔ S(164) + C#CC(5272) PDepNetwork #1733
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.7-6.3-1.3+1.2
log10(k(10 bar)/[mole,m,s]) -20.8-6.3-1.3+1.2
Chebyshev(coeffs=[[-12.613,-0.0245689,-0.016866,-0.00915012],[21.0818,0.0164641,0.0112067,0.00599173],[0.246924,0.000842197,0.000621511,0.000377063],[0.0384499,0.000672293,0.00046447,0.000254744],[-0.00594659,0.000432443,0.000299695,0.000165201],[-0.0141827,0.00027303,0.000189316,0.000104448]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #1733 ! Flux pairs: 2-BTP(1), S(164); C#CC(5272), C#CC(5272); 2-BTP(1)+C#CC(5272)(+M)=S(164)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.261e+01 -2.457e-02 -1.687e-02 -9.150e-03 / CHEB/ 2.108e+01 1.646e-02 1.121e-02 5.992e-03 / CHEB/ 2.469e-01 8.422e-04 6.215e-04 3.771e-04 / CHEB/ 3.845e-02 6.723e-04 4.645e-04 2.547e-04 / CHEB/ -5.947e-03 4.324e-04 2.997e-04 1.652e-04 / CHEB/ -1.418e-02 2.730e-04 1.893e-04 1.044e-04 / DUPLICATE
24489. CH2O(20) + S(1538) ⇔ O(9) + S(200) PDepNetwork #1704
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -65.1-28.5-16.5-10.5
log10(k(10 bar)/[mole,m,s]) -65.1-28.5-16.5-10.5
Chebyshev(coeffs=[[-54.2421,-0.00150714,-0.00104753,-0.000580226],[53.5037,-0.00143092,-0.000994464,-0.000550755],[-0.0550502,0.000873945,0.000607148,0.000336041],[-0.0996653,0.0013215,0.000917767,0.000507678],[0.0285215,0.00037125,0.000257588,0.000142269],[0.0429738,-0.000330663,-0.000229564,-0.000126916]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 160.19
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 160.09
! PDep reaction: PDepNetwork #1704 ! Flux pairs: S(1538), S(200); CH2O(20), O(9); CH2O(20)+S(1538)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.424e+01 -1.507e-03 -1.048e-03 -5.802e-04 / CHEB/ 5.350e+01 -1.431e-03 -9.945e-04 -5.508e-04 / CHEB/ -5.505e-02 8.739e-04 6.071e-04 3.360e-04 / CHEB/ -9.967e-02 1.322e-03 9.178e-04 5.077e-04 / CHEB/ 2.852e-02 3.713e-04 2.576e-04 1.423e-04 / CHEB/ 4.297e-02 -3.307e-04 -2.296e-04 -1.269e-04 /
24514. O2(157) + C#CC(5272) ⇔ O2(4) + C#CC(5272) PDepNetwork #1744
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.5+3.8+4.6+5.0
log10(k(10 bar)/[mole,m,s]) +1.5+3.7+4.6+5.0
Chebyshev(coeffs=[[7.85403,-0.00725635,-0.00502543,-0.00276709],[3.31341,0.00487756,0.00336377,0.00183913],[0.107873,-0.000611412,-0.000414828,-0.000220527],[0.0267467,0.000175906,0.000119944,6.43245e-05],[0.00698578,6.86024e-05,4.77222e-05,2.64689e-05],[0.00193896,2.85304e-05,1.98419e-05,1.10014e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1744 ! Flux pairs: C#CC(5272), C#CC(5272); O2(157), O2(4); O2(157)+C#CC(5272)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.854e+00 -7.256e-03 -5.025e-03 -2.767e-03 / CHEB/ 3.313e+00 4.878e-03 3.364e-03 1.839e-03 / CHEB/ 1.079e-01 -6.114e-04 -4.148e-04 -2.205e-04 / CHEB/ 2.675e-02 1.759e-04 1.199e-04 6.432e-05 / CHEB/ 6.986e-03 6.860e-05 4.772e-05 2.647e-05 / CHEB/ 1.939e-03 2.853e-05 1.984e-05 1.100e-05 / DUPLICATE
24536. O2(157) + C#CC(5272) ⇔ O2(4) + C#CC(5272) PDepNetwork #1743
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+3.4+4.4+4.8
log10(k(10 bar)/[mole,m,s]) +0.1+3.4+4.4+4.8
Chebyshev(coeffs=[[6.35321,-0.0153935,-0.0106107,-0.00579649],[4.98228,0.0107837,0.00738655,0.00399228],[-0.191108,-0.000397528,-0.000253603,-0.000119801],[-0.0510892,-0.000244899,-0.000169252,-9.28532e-05],[-0.0178539,-8.03796e-05,-5.55188e-05,-3.04335e-05],[-0.00920476,2.1889e-05,1.49981e-05,8.11051e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1743 ! Flux pairs: C#CC(5272), C#CC(5272); O2(157), O2(4); O2(157)+C#CC(5272)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.353e+00 -1.539e-02 -1.061e-02 -5.796e-03 / CHEB/ 4.982e+00 1.078e-02 7.387e-03 3.992e-03 / CHEB/ -1.911e-01 -3.975e-04 -2.536e-04 -1.198e-04 / CHEB/ -5.109e-02 -2.449e-04 -1.693e-04 -9.285e-05 / CHEB/ -1.785e-02 -8.038e-05 -5.552e-05 -3.043e-05 / CHEB/ -9.205e-03 2.189e-05 1.500e-05 8.111e-06 / DUPLICATE
24747. O2(157) + S(5991) ⇔ O2(4) + S(5991) PDepNetwork #1794
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.0+2.9+4.0+4.5
log10(k(10 bar)/[mole,m,s]) -0.0+2.9+4.0+4.5
Chebyshev(coeffs=[[6.48139,-0.00405345,-0.00281507,-0.00155721],[4.18639,0.0025056,0.00173712,0.000958179],[0.0945339,-0.000209526,-0.000143791,-7.79634e-05],[-0.00625147,0.00030852,0.00021371,0.000117712],[-0.0177529,0.000114526,7.97793e-05,4.43529e-05],[-0.0114819,4.07031e-05,2.83103e-05,1.56994e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1794 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.481e+00 -4.053e-03 -2.815e-03 -1.557e-03 / CHEB/ 4.186e+00 2.506e-03 1.737e-03 9.582e-04 / CHEB/ 9.453e-02 -2.095e-04 -1.438e-04 -7.796e-05 / CHEB/ -6.251e-03 3.085e-04 2.137e-04 1.177e-04 / CHEB/ -1.775e-02 1.145e-04 7.978e-05 4.435e-05 / CHEB/ -1.148e-02 4.070e-05 2.831e-05 1.570e-05 / DUPLICATE
24790. O2(157) + S(5991) ⇔ O2(4) + S(5991) PDepNetwork #1793
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+4.4+5.1+5.4
log10(k(10 bar)/[mole,m,s]) +2.6+4.4+5.1+5.4
Chebyshev(coeffs=[[8.94785,-0.022877,-0.0157006,-0.00851419],[2.50308,0.0187703,0.0127991,0.00686408],[0.177759,0.00123374,0.00090024,0.000537453],[0.0262872,0.000361597,0.000253485,0.000142418],[-0.00226562,1.22156e-05,1.02506e-05,7.28707e-06],[-0.00518755,-5.62906e-05,-3.84746e-05,-2.07156e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1793 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.948e+00 -2.288e-02 -1.570e-02 -8.514e-03 / CHEB/ 2.503e+00 1.877e-02 1.280e-02 6.864e-03 / CHEB/ 1.778e-01 1.234e-03 9.002e-04 5.375e-04 / CHEB/ 2.629e-02 3.616e-04 2.535e-04 1.424e-04 / CHEB/ -2.266e-03 1.222e-05 1.025e-05 7.287e-06 / CHEB/ -5.188e-03 -5.629e-05 -3.847e-05 -2.072e-05 / DUPLICATE
24836. O2(157) + S(5991) ⇔ O2(4) + S(5991) PDepNetwork #1792
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+4.3+5.1+5.5
log10(k(10 bar)/[mole,m,s]) +2.1+4.2+5.1+5.5
Chebyshev(coeffs=[[8.46567,-0.0113707,-0.00786838,-0.0043265],[3.116,0.0045879,0.00315685,0.00171939],[0.13824,-0.000527035,-0.000358411,-0.00019131],[0.0195281,0.000534109,0.000367694,0.000200437],[-0.000316608,0.000254526,0.00017634,9.71552e-05],[-0.000571571,9.57347e-05,6.62625e-05,3.64492e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1792 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.466e+00 -1.137e-02 -7.868e-03 -4.327e-03 / CHEB/ 3.116e+00 4.588e-03 3.157e-03 1.719e-03 / CHEB/ 1.382e-01 -5.270e-04 -3.584e-04 -1.913e-04 / CHEB/ 1.953e-02 5.341e-04 3.677e-04 2.004e-04 / CHEB/ -3.166e-04 2.545e-04 1.763e-04 9.716e-05 / CHEB/ -5.716e-04 9.573e-05 6.626e-05 3.645e-05 / DUPLICATE
24837. O2(157) + S(5991) ⇔ C2H(22) + S(162) PDepNetwork #1792
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.7-12.0-5.8-2.5
log10(k(10 bar)/[mole,m,s]) -29.7-12.0-5.8-2.5
Chebyshev(coeffs=[[-20.9349,-0.00417602,-0.00290111,-0.00160563],[25.7491,-0.00102023,-0.000707337,-0.00039018],[0.526193,-6.76481e-05,-4.68191e-05,-2.57507e-05],[0.132659,0.000350954,0.000243321,0.00013422],[0.0458219,0.000205752,0.000142532,7.85137e-05],[0.0207359,6.13177e-05,4.24353e-05,2.33373e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 73.62
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = 72.55
! PDep reaction: PDepNetwork #1792 ! Flux pairs: S(5991), S(162); O2(157), C2H(22); O2(157)+S(5991)(+M)=C2H(22)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.093e+01 -4.176e-03 -2.901e-03 -1.606e-03 / CHEB/ 2.575e+01 -1.020e-03 -7.073e-04 -3.902e-04 / CHEB/ 5.262e-01 -6.765e-05 -4.682e-05 -2.575e-05 / CHEB/ 1.327e-01 3.510e-04 2.433e-04 1.342e-04 / CHEB/ 4.582e-02 2.058e-04 1.425e-04 7.851e-05 / CHEB/ 2.074e-02 6.132e-05 4.244e-05 2.334e-05 /
24881. O2(157) + S(5991) ⇔ O2(4) + S(5991) PDepNetwork #1791
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.0+4.6+5.3+5.6
log10(k(10 bar)/[mole,m,s]) +3.0+4.6+5.3+5.6
Chebyshev(coeffs=[[9.38861,-0.0237295,-0.016281,-0.0088247],[2.20572,0.0188053,0.0128141,0.00686399],[0.19112,0.0014857,0.00107264,0.000630449],[0.0323192,0.000539817,0.000376456,0.000209707],[0.00217241,5.36876e-05,3.95039e-05,2.38804e-05],[-0.00138734,-7.19685e-05,-4.89451e-05,-2.61255e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #1791 ! Flux pairs: S(5991), S(5991); O2(157), O2(4); O2(157)+S(5991)(+M)=O2(4)+S(5991)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.389e+00 -2.373e-02 -1.628e-02 -8.825e-03 / CHEB/ 2.206e+00 1.881e-02 1.281e-02 6.864e-03 / CHEB/ 1.911e-01 1.486e-03 1.073e-03 6.304e-04 / CHEB/ 3.232e-02 5.398e-04 3.765e-04 2.097e-04 / CHEB/ 2.172e-03 5.369e-05 3.950e-05 2.388e-05 / CHEB/ -1.387e-03 -7.197e-05 -4.895e-05 -2.613e-05 / DUPLICATE
21487. O2(4) + S(965) ⇔ S(6010) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.7+5.4+5.9
Arrhenius(A=(0.00827,'m^3/(mol*s)'), n=2.525, Ea=(15.1211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-4R!H-2C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N-Sp-5R!H-4R!H_N-Sp-4R!H-2C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -13.56
S298 (cal/mol*K) = -33.01
G298 (kcal/mol) = -3.73
! Template reaction: R_Recombination ! Flux pairs: S(965), S(6010); O2(4), S(6010); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_3R!H->O_2R->C_N-2C-inRing_Ext-2C-R_Ext-4R!H-R_N- ! Sp-5R!H-4R!H_N-Sp-4R!H-2C ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(965)=S(6010) 8.270000e+03 2.525 3.614
23804. S(6010) ⇔ S(6180) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.0+9.2+9.7
Arrhenius(A=(6.01304e+12,'s^-1'), n=-0.3725, Ea=(69.6427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -8.28
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(6010), S(6180); ! Estimated using template [R5_linear;doublebond_intra_CdCdd;radadd_intra] for rate rule [R5_linear;doublebond_intra_CdCdd;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic S(6010)=S(6180) 6.013036e+12 -0.372 16.645
25957. C3H4(6823) ⇔ C#CC(5272) PDepNetwork #1804
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+9.0+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +8.4+9.8+10.2+10.3
Chebyshev(coeffs=[[7.48381,1.69498,-0.159542,-0.0454785],[2.05693,0.179382,0.0625135,0.00670043],[-0.191705,0.0352923,0.00228495,-0.00033023],[-0.0516667,0.0199068,-0.00331454,-0.00202236],[-0.0489579,0.0224843,0.000779484,-0.000577547],[-0.0485659,0.0185626,0.00244859,0.000645678]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05
! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), C#CC(5272); C3H4(6823)(+M)=C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 / CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.700e-03 / CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.302e-04 / CHEB/ -5.167e-02 1.991e-02 -3.315e-03 -2.022e-03 / CHEB/ -4.896e-02 2.248e-02 7.795e-04 -5.775e-04 / CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.457e-04 /
25955. C#CC(5272) ⇔ CH2(S)(25) + H2CC(24) PDepNetwork #1686
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -54.4-21.1-10.4-5.4
log10(k(10 bar)/[mole,m,s]) -53.5-20.1-9.4-4.4
Chebyshev(coeffs=[[-50.4141,1.9638,-0.0247863,-0.0133869],[48.861,0.005858,0.00397055,0.00210726],[-0.535611,-0.0113657,-0.00764584,-0.00400407],[-0.241926,-0.00733409,-0.00496,-0.00262208],[-0.0919694,-0.0029871,-0.00200094,-0.00103992],[-0.0276752,-0.000372362,-0.000224477,-9.32026e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 156.79
S298 (cal/mol*K) = 39.03
G298 (kcal/mol) = 145.16
! PDep reaction: PDepNetwork #1686 ! Flux pairs: C#CC(5272), CH2(S)(25); C#CC(5272), H2CC(24); C#CC(5272)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.041e+01 1.964e+00 -2.479e-02 -1.339e-02 / CHEB/ 4.886e+01 5.858e-03 3.971e-03 2.107e-03 / CHEB/ -5.356e-01 -1.137e-02 -7.646e-03 -4.004e-03 / CHEB/ -2.419e-01 -7.334e-03 -4.960e-03 -2.622e-03 / CHEB/ -9.197e-02 -2.987e-03 -2.001e-03 -1.040e-03 / CHEB/ -2.768e-02 -3.724e-04 -2.245e-04 -9.320e-05 /
25956. C3H4(6823) ⇔ CH2(S)(25) + H2CC(24) PDepNetwork #1804
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.9-11.8-3.6+0.4
log10(k(10 bar)/[mole,m,s]) -34.9-10.8-2.6+1.3
Chebyshev(coeffs=[[-32.5791,1.97735,-0.015444,-0.00828433],[35.237,-0.00437697,-0.00308842,-0.00175257],[0.0840929,-0.0125046,-0.00846046,-0.00447621],[0.012616,-0.00687853,-0.00466186,-0.00247375],[-0.041116,-0.00246584,-0.00164939,-0.000854942],[-0.0484568,-6.45773e-05,-1.58695e-05,1.75284e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.53
S298 (cal/mol*K) = 34.96
G298 (kcal/mol) = 100.11
! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH2(S)(25); C3H4(6823), H2CC(24); C3H4(6823)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.258e+01 1.977e+00 -1.544e-02 -8.284e-03 / CHEB/ 3.524e+01 -4.377e-03 -3.088e-03 -1.753e-03 / CHEB/ 8.409e-02 -1.250e-02 -8.460e-03 -4.476e-03 / CHEB/ 1.262e-02 -6.879e-03 -4.662e-03 -2.474e-03 / CHEB/ -4.112e-02 -2.466e-03 -1.649e-03 -8.549e-04 / CHEB/ -4.846e-02 -6.458e-05 -1.587e-05 1.753e-05 /
25983. C3H4(6823) ⇔ CH2(S)(25) + C2H2(23) PDepNetwork #1804
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.6-2.8+1.9+4.1
log10(k(10 bar)/[mole,m,s]) -17.1-2.1+2.8+5.0
Chebyshev(coeffs=[[-15.9194,1.33308,-0.256926,-0.0261218],[21.4657,0.494351,0.13386,-0.0298099],[-0.0337857,0.101442,0.0586019,0.0128243],[-0.0967007,-0.00402865,0.0090414,0.00967192],[-0.101611,-0.0172116,-0.00527275,0.00217701],[-0.0755842,-0.0096683,-0.00491442,-0.000786312]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 66.53
S298 (cal/mol*K) = 30.15
G298 (kcal/mol) = 57.55
! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH2(S)(25); C3H4(6823), C2H2(23); C3H4(6823)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.592e+01 1.333e+00 -2.569e-01 -2.612e-02 / CHEB/ 2.147e+01 4.944e-01 1.339e-01 -2.981e-02 / CHEB/ -3.379e-02 1.014e-01 5.860e-02 1.282e-02 / CHEB/ -9.670e-02 -4.029e-03 9.041e-03 9.672e-03 / CHEB/ -1.016e-01 -1.721e-02 -5.273e-03 2.177e-03 / CHEB/ -7.558e-02 -9.668e-03 -4.914e-03 -7.863e-04 /
25984. C3H4(6823) ⇔ CH3(19) + C2H(22) PDepNetwork #1804
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.0-3.7+2.0+4.6
log10(k(10 bar)/[mole,m,s]) -20.2-2.7+2.9+5.5
Chebyshev(coeffs=[[-18.9338,1.70023,-0.167008,-0.0585098],[25.3039,0.221682,0.108674,0.0236871],[-0.132156,0.0234669,0.0181902,0.010741],[-0.111943,-0.0111676,-0.00465075,5.4869e-05],[-0.100264,-0.0093083,-0.00543626,-0.00204981],[-0.0738254,-0.00327005,-0.00219563,-0.00112004]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 80.28
S298 (cal/mol*K) = 34.28
G298 (kcal/mol) = 70.07
! PDep reaction: PDepNetwork #1804 ! Flux pairs: C3H4(6823), CH3(19); C3H4(6823), C2H(22); C3H4(6823)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.893e+01 1.700e+00 -1.670e-01 -5.851e-02 / CHEB/ 2.530e+01 2.217e-01 1.087e-01 2.369e-02 / CHEB/ -1.322e-01 2.347e-02 1.819e-02 1.074e-02 / CHEB/ -1.119e-01 -1.117e-02 -4.651e-03 5.487e-05 / CHEB/ -1.003e-01 -9.308e-03 -5.436e-03 -2.050e-03 / CHEB/ -7.383e-02 -3.270e-03 -2.196e-03 -1.120e-03 /
26176. S(2612) ⇔ CF2(43) + CF3CCH(84) PDepNetwork #1811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+8.8+8.7+8.5
log10(k(10 bar)/[mole,m,s]) +8.3+9.7+9.7+9.5
Chebyshev(coeffs=[[7.30591,1.41054,-0.17348,-0.00427392],[1.76464,0.713836,0.170184,-0.0193176],[-0.448159,-0.0594539,0.0369965,0.0273439],[-0.200068,-0.0812551,-0.0324168,0.00124341],[-0.0760131,-0.00729202,-0.0134805,-0.00755551],[-0.00772313,0.0126275,0.0035376,-0.00182873]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = 31.00
G298 (kcal/mol) = -2.63
! PDep reaction: PDepNetwork #1811 ! Flux pairs: S(2612), CF2(43); S(2612), CF3CCH(84); S(2612)(+M)=CF2(43)+CF3CCH(84)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.306e+00 1.411e+00 -1.735e-01 -4.274e-03 / CHEB/ 1.765e+00 7.138e-01 1.702e-01 -1.932e-02 / CHEB/ -4.482e-01 -5.945e-02 3.700e-02 2.734e-02 / CHEB/ -2.001e-01 -8.126e-02 -3.242e-02 1.243e-03 / CHEB/ -7.601e-02 -7.292e-03 -1.348e-02 -7.556e-03 / CHEB/ -7.723e-03 1.263e-02 3.538e-03 -1.829e-03 /
11101. CF2O(49) + CF3CCH(84) ⇔ O(9) + S(2612) PDepNetwork #828
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -59.8-26.5-15.6-10.2
log10(k(10 bar)/[mole,m,s]) -59.8-26.5-15.6-10.2
Chebyshev(coeffs=[[-49.5093,-0.00809512,-0.00560314,-0.00308225],[48.8422,0.00740248,0.00511837,0.00281066],[-0.240036,0.00211058,0.00146258,0.000806127],[-0.0781666,-0.00139236,-0.000957498,-0.000520984],[-0.0463803,-0.000155909,-0.000110041,-6.24827e-05],[-0.0180114,2.71831e-05,1.75659e-05,8.51632e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 151.93
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = 150.99
! PDep reaction: PDepNetwork #828 ! Flux pairs: CF3CCH(84), S(2612); CF2O(49), O(9); CF2O(49)+CF3CCH(84)(+M)=O(9)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.951e+01 -8.095e-03 -5.603e-03 -3.082e-03 / CHEB/ 4.884e+01 7.402e-03 5.118e-03 2.811e-03 / CHEB/ -2.400e-01 2.111e-03 1.463e-03 8.061e-04 / CHEB/ -7.817e-02 -1.392e-03 -9.575e-04 -5.210e-04 / CHEB/ -4.638e-02 -1.559e-04 -1.100e-04 -6.248e-05 / CHEB/ -1.801e-02 2.718e-05 1.757e-05 8.516e-06 /
15583. S(2617) ⇔ S(2612) PDepNetwork #889
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+3.9+4.3+4.2
log10(k(10 bar)/[mole,m,s]) +3.1+5.6+6.1+6.1
Chebyshev(coeffs=[[1.34427,2.94731,-0.23604,-0.0352465],[3.4363,0.923608,0.136078,0.000231544],[-0.566541,0.0594121,0.01917,-0.000982106],[-0.122734,-0.0492397,-0.000120535,-0.000415206],[-0.0870396,0.00131017,0.00666189,0.00202027],[-0.0599233,0.0156749,0.00884816,0.00268073]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -4.93
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -2.29
! PDep reaction: PDepNetwork #889 ! Flux pairs: S(2617), S(2612); S(2617)(+M)=S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.344e+00 2.947e+00 -2.360e-01 -3.525e-02 / CHEB/ 3.436e+00 9.236e-01 1.361e-01 2.315e-04 / CHEB/ -5.665e-01 5.941e-02 1.917e-02 -9.821e-04 / CHEB/ -1.227e-01 -4.924e-02 -1.205e-04 -4.152e-04 / CHEB/ -8.704e-02 1.310e-03 6.662e-03 2.020e-03 / CHEB/ -5.992e-02 1.567e-02 8.848e-03 2.681e-03 /
26125. S(2612) ⇔ S(1931) PDepNetwork #1811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.7+8.2+7.0+6.2
log10(k(10 bar)/[mole,m,s]) +10.8+9.9+8.9+8.1
Chebyshev(coeffs=[[8.64336,2.83561,-0.121477,0.0102082],[-1.8913,0.986776,0.00538536,-0.0238386],[-0.860033,0.236856,0.0775819,-0.00807387],[-0.239568,-0.0445644,0.0320812,0.0103523],[-0.0579466,-0.052876,-0.00519976,0.00596428],[0.00142691,-0.00972865,-0.00850389,-0.000770753]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -38.62
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -36.05
! PDep reaction: PDepNetwork #1811 ! Flux pairs: S(2612), S(1931); S(2612)(+M)=S(1931)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.643e+00 2.836e+00 -1.215e-01 1.021e-02 / CHEB/ -1.891e+00 9.868e-01 5.385e-03 -2.384e-02 / CHEB/ -8.600e-01 2.369e-01 7.758e-02 -8.074e-03 / CHEB/ -2.396e-01 -4.456e-02 3.208e-02 1.035e-02 / CHEB/ -5.795e-02 -5.288e-02 -5.200e-03 5.964e-03 / CHEB/ 1.427e-03 -9.729e-03 -8.504e-03 -7.708e-04 /
26065. HCCO(21) + S(787) ⇔ CH2CO(28) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.8
Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(19.4221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = 1.94
G298 (kcal/mol) = -24.03
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(787)=CH2CO(28)+S(965) 2.778420e+03 2.980 4.642
26214. S(2951) + S(161) ⇔ S(2951) + S(200) PDepNetwork #1441
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.6-4.1-0.0+1.9
log10(k(10 bar)/[mole,m,s]) -17.2-4.4-0.2+1.8
Chebyshev(coeffs=[[-9.38176,-0.718356,-0.253606,-0.0165557],[18.5931,0.55216,0.12276,-0.0390811],[-0.124538,0.071233,0.0720414,0.0236488],[-0.0382229,0.0590649,0.026646,0.0098131],[-0.0130354,0.0326678,0.0139985,0.00325795],[-0.0234319,-0.0122955,0.000391689,0.00408055]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #1441 ! Flux pairs: S(161), S(200); S(2951), S(2951); S(2951)+S(161)(+M)=S(2951)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -9.382e+00 -7.184e-01 -2.536e-01 -1.656e-02 / CHEB/ 1.859e+01 5.522e-01 1.228e-01 -3.908e-02 / CHEB/ -1.245e-01 7.123e-02 7.204e-02 2.365e-02 / CHEB/ -3.822e-02 5.906e-02 2.665e-02 9.813e-03 / CHEB/ -1.304e-02 3.267e-02 1.400e-02 3.258e-03 / CHEB/ -2.343e-02 -1.230e-02 3.917e-04 4.081e-03 /
26296. BR(90) + C2H2O(215) ⇔ HBR(92) + HCCO(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.3+5.2+5.6
Arrhenius(A=(4.58144e+12,'m^3/(mol*s)'), n=-1.61326, Ea=(68.1293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.20314751278159526, var=0.5189302333920458, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN""")
H298 (kcal/mol) = -31.68
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = -32.21
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN BR(90)+C2H2O(215)=HBR(92)+HCCO(21) 4.581440e+18 -1.613 16.283
16237. S(1838) ⇔ HBR(92) + S(4579) PDepNetwork #669
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.7+0.1+5.3+7.2
log10(k(10 bar)/[mole,m,s]) -18.7-0.1+5.6+7.8
Chebyshev(coeffs=[[-15.4421,-0.993517,-0.319958,-0.0344024],[24.3492,1.83788,0.0139629,-0.0220033],[-0.0250739,0.585223,0.0535315,-0.0160503],[-0.522226,0.0402863,0.0296335,0.0114637],[-0.350028,-0.0379238,0.00383273,0.0092143],[-0.0971853,-0.0200682,-0.00845353,-0.0035882]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 27.41
S298 (cal/mol*K) = 35.44
G298 (kcal/mol) = 16.85
! PDep reaction: PDepNetwork #669 ! Flux pairs: S(1838), HBR(92); S(1838), S(4579); S(1838)(+M)=HBR(92)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.544e+01 -9.935e-01 -3.200e-01 -3.440e-02 / CHEB/ 2.435e+01 1.838e+00 1.396e-02 -2.200e-02 / CHEB/ -2.507e-02 5.852e-01 5.353e-02 -1.605e-02 / CHEB/ -5.222e-01 4.029e-02 2.963e-02 1.146e-02 / CHEB/ -3.500e-01 -3.792e-02 3.833e-03 9.214e-03 / CHEB/ -9.719e-02 -2.007e-02 -8.454e-03 -3.588e-03 /
18509. CO2(16) + S(2407) ⇔ CO2(16) + S(4579) PDepNetwork #1294
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.9-11.3-5.6-2.8
log10(k(10 bar)/[mole,m,s]) -29.9-12.1-6.1-3.1
Chebyshev(coeffs=[[-20.5544,-1.48758,-0.117284,0.0103881],[25.2641,0.758776,-0.119785,-0.0119554],[0.122094,0.339356,0.019652,-0.0300351],[-0.0903493,0.0961803,0.0562467,-0.0141399],[-0.00818053,0.0350003,0.0301688,0.00276899],[0.0194702,0.0311238,0.0086027,0.00475984]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.39
! PDep reaction: PDepNetwork #1294 ! Flux pairs: S(2407), S(4579); CO2(16), CO2(16); CO2(16)+S(2407)(+M)=CO2(16)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.055e+01 -1.488e+00 -1.173e-01 1.039e-02 / CHEB/ 2.526e+01 7.588e-01 -1.198e-01 -1.196e-02 / CHEB/ 1.221e-01 3.394e-01 1.965e-02 -3.004e-02 / CHEB/ -9.035e-02 9.618e-02 5.625e-02 -1.414e-02 / CHEB/ -8.181e-03 3.500e-02 3.017e-02 2.769e-03 / CHEB/ 1.947e-02 3.112e-02 8.603e-03 4.760e-03 / DUPLICATE
18938. CO2(16) + S(2407) ⇔ CO2(16) + S(4579) PDepNetwork #1293
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.5-17.1-9.7-6.0
log10(k(10 bar)/[mole,m,s]) -40.3-17.4-9.8-6.1
Chebyshev(coeffs=[[-30.4712,-0.988948,-0.217509,0.014639],[32.3392,0.814748,0.0448945,-0.0678937],[0.320282,0.117151,0.100201,0.00277628],[-0.0688507,-0.0337757,0.0222824,0.0237562],[-0.0648267,-0.0232543,-0.00539239,0.00885814],[-0.0155405,0.00932893,-8.26313e-05,-0.00177326]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.39
! PDep reaction: PDepNetwork #1293 ! Flux pairs: S(2407), S(4579); CO2(16), CO2(16); CO2(16)+S(2407)(+M)=CO2(16)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.047e+01 -9.889e-01 -2.175e-01 1.464e-02 / CHEB/ 3.234e+01 8.147e-01 4.489e-02 -6.789e-02 / CHEB/ 3.203e-01 1.172e-01 1.002e-01 2.776e-03 / CHEB/ -6.885e-02 -3.378e-02 2.228e-02 2.376e-02 / CHEB/ -6.483e-02 -2.325e-02 -5.392e-03 8.858e-03 / CHEB/ -1.554e-02 9.329e-03 -8.263e-05 -1.773e-03 / DUPLICATE
20289. H(8) + S(2407) ⇔ H(8) + S(4579) PDepNetwork #1366
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.7+5.8+6.5+6.9
log10(k(10 bar)/[mole,m,s]) +3.0+5.7+6.5+6.9
Chebyshev(coeffs=[[9.7817,-0.818157,-0.153683,0.0140117],[3.2673,0.935066,0.110126,-0.0390961],[0.0922963,0.00804281,0.0852519,0.0192315],[-0.049328,-0.120216,-0.0211318,0.0148604],[0.0157594,-0.0313575,-0.0269913,-0.0054868],[0.0277214,0.014471,-0.00219959,-0.00563448]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -2.76
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -1.39
! PDep reaction: PDepNetwork #1366 ! Flux pairs: S(2407), S(4579); H(8), H(8); H(8)+S(2407)(+M)=H(8)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.782e+00 -8.182e-01 -1.537e-01 1.401e-02 / CHEB/ 3.267e+00 9.351e-01 1.101e-01 -3.910e-02 / CHEB/ 9.230e-02 8.043e-03 8.525e-02 1.923e-02 / CHEB/ -4.933e-02 -1.202e-01 -2.113e-02 1.486e-02 / CHEB/ 1.576e-02 -3.136e-02 -2.699e-02 -5.487e-03 / CHEB/ 2.772e-02 1.447e-02 -2.200e-03 -5.634e-03 /
26309. HBR(92) + HCCO(21) ⇔ O(9) + S(129) PDepNetwork #1813
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.7-19.3-11.7-7.7
log10(k(10 bar)/[mole,m,s]) -41.7-19.3-11.7-7.7
Chebyshev(coeffs=[[-32.5048,-0.000145526,-0.000101289,-5.62345e-05],[32.7427,3.44726e-05,2.39935e-05,1.33207e-05],[0.281911,-3.65446e-05,-2.54335e-05,-1.41182e-05],[0.0877439,-2.44322e-05,-1.70042e-05,-9.43942e-06],[0.021015,-7.31431e-06,-5.09017e-06,-2.82531e-06],[0.00110729,3.06073e-07,2.13595e-07,1.19099e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 98.49
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = 98.81
! PDep reaction: PDepNetwork #1813 ! Flux pairs: HCCO(21), S(129); HBR(92), O(9); HBR(92)+HCCO(21)(+M)=O(9)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.250e+01 -1.455e-04 -1.013e-04 -5.623e-05 / CHEB/ 3.274e+01 3.447e-05 2.399e-05 1.332e-05 / CHEB/ 2.819e-01 -3.654e-05 -2.543e-05 -1.412e-05 / CHEB/ 8.774e-02 -2.443e-05 -1.700e-05 -9.439e-06 / CHEB/ 2.102e-02 -7.314e-06 -5.090e-06 -2.825e-06 / CHEB/ 1.107e-03 3.061e-07 2.136e-07 1.191e-07 /
27558. CHO2(230) + S(164) ⇔ CO2(16) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(15.4556,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R""")
H298 (kcal/mol) = -109.97
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = -107.56
! Template reaction: Disproportionation ! Flux pairs: S(164), S(140); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R CHO2(230)+S(164)=CO2(16)+S(140) 1.545560e+07 1.757 0.000
27650. HBR(92) + CH2CHO(35) ⇔ BR(90) + CH3CHO(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+5.8+5.5+5.3
Arrhenius(A=(3.49986e+10,'m^3/(mol*s)'), n=-1.57697, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R""")
H298 (kcal/mol) = -7.47
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -6.15
! Template reaction: H_Abstraction ! Flux pairs: CH2CHO(35), CH3CHO(36); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+CH2CHO(35)=BR(90)+CH3CHO(36) 3.499860e+16 -1.577 0.000
27651. BR(90) + CH3CHO(36) ⇔ HBR(92) + CH3CO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.6+6.7+6.7
Arrhenius(A=(7.83e+12,'cm^3/(mol*s)'), n=0, Ea=(1530.24,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3200 Br-2 + C2H4O <=> BrH-2 + C2H3O in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br_Ext-1C-R_N-5R!H->C] family: H_Abstraction Ea raised from 3.0 to 6.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.96
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 0.02
! Template reaction: H_Abstraction ! Flux pairs: CH3CHO(36), CH3CO(34); BR(90), HBR(92); ! Matched reaction 3200 Br-2 + C2H4O <=> BrH-2 + C2H3O in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_4BrCFNS->C_1CNO->C_3BrHNO->Br_Ext-1C-R_N-5R!H->C] ! family: H_Abstraction ! Ea raised from 3.0 to 6.4 kJ/mol to match endothermicity of reaction. BR(90)+CH3CHO(36)=HBR(92)+CH3CO(34) 7.830000e+12 0.000 1.530
22548. O2(4) + S(4420) ⇔ S(5883) PDepNetwork #1538
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.9+4.4+3.8
log10(k(10 bar)/[mole,m,s]) +5.1+5.4+5.1+4.7
Chebyshev(coeffs=[[10.5138,0.79433,-0.151276,0.0248987],[-0.412894,0.849452,-0.000214959,-0.0395988],[-0.400084,0.260198,0.0816261,-0.0150401],[-0.213995,0.0548072,0.0367173,0.00895879],[-0.12016,0.0179265,0.00530933,0.00699566],[-0.0676993,0.00384626,0.00244817,0.00192457]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = -18.45
! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(5883); S(4420), S(5883); O2(4)+S(4420)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.051e+01 7.943e-01 -1.513e-01 2.490e-02 / CHEB/ -4.129e-01 8.495e-01 -2.150e-04 -3.960e-02 / CHEB/ -4.001e-01 2.602e-01 8.163e-02 -1.504e-02 / CHEB/ -2.140e-01 5.481e-02 3.672e-02 8.959e-03 / CHEB/ -1.202e-01 1.793e-02 5.309e-03 6.996e-03 / CHEB/ -6.770e-02 3.846e-03 2.448e-03 1.925e-03 / DUPLICATE
22580. O2(4) + S(4420) ⇔ S(5883) PDepNetwork #1537
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.9+4.4+3.8
log10(k(10 bar)/[mole,m,s]) +5.1+5.4+5.1+4.7
Chebyshev(coeffs=[[10.5763,0.689142,-0.0882566,-0.000817903],[-0.446229,0.9106,-0.0445599,-0.0157057],[-0.439395,0.323016,0.0507016,-0.00862925],[-0.21612,0.0550017,0.0404773,0.00553933],[-0.110825,0.00212518,0.0131355,0.00593774],[-0.0632235,-0.00239079,0.00442186,0.00209757]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = -18.45
! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(5883); S(4420), S(5883); O2(4)+S(4420)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.058e+01 6.891e-01 -8.826e-02 -8.179e-04 / CHEB/ -4.462e-01 9.106e-01 -4.456e-02 -1.571e-02 / CHEB/ -4.394e-01 3.230e-01 5.070e-02 -8.629e-03 / CHEB/ -2.161e-01 5.500e-02 4.048e-02 5.539e-03 / CHEB/ -1.108e-01 2.125e-03 1.314e-02 5.938e-03 / CHEB/ -6.322e-02 -2.391e-03 4.422e-03 2.098e-03 / DUPLICATE
3759. CHF3(42) ⇔ F(37) + CHF2(82) PDepNetwork #500
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.5-13.3-4.7-0.6
log10(k(10 bar)/[mole,m,s]) -40.0-12.6-3.9+0.2
Chebyshev(coeffs=[[-37.4812,1.4206,-0.258567,-0.0438336],[39.8491,0.241611,0.0939034,0.00224204],[-0.409207,0.111072,0.046823,0.00551267],[-0.190647,0.0377576,0.0179513,0.00427358],[-0.0854014,0.00868249,0.00515135,0.0021352],[-0.0379672,0.000802921,0.000931877,0.00070537]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 126.54
S298 (cal/mol*K) = 37.04
G298 (kcal/mol) = 115.50
! PDep reaction: PDepNetwork #500 ! Flux pairs: CHF3(42), F(37); CHF3(42), CHF2(82); CHF3(42)(+M)=F(37)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.748e+01 1.421e+00 -2.586e-01 -4.383e-02 / CHEB/ 3.985e+01 2.416e-01 9.390e-02 2.242e-03 / CHEB/ -4.092e-01 1.111e-01 4.682e-02 5.513e-03 / CHEB/ -1.906e-01 3.776e-02 1.795e-02 4.274e-03 / CHEB/ -8.540e-02 8.682e-03 5.151e-03 2.135e-03 / CHEB/ -3.797e-02 8.029e-04 9.319e-04 7.054e-04 /
10541. CHF2(82) + FCBr(2948) ⇔ CHF3(42) + CH2Br(969) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-2.0+1.0+2.7
Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(135.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -17.37
! Template reaction: F_Abstraction ! Flux pairs: CHF2(82), CHF3(42); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CHF2(82)+FCBr(2948)=CHF3(42)+CH2Br(969) 8.676880e-02 4.024 32.294
11208. CF3O(48) + CHF2(82) ⇔ CF2O(49) + CHF3(42) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.1+8.0+8.0
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -98.83
! Template reaction: Disproportionation-Y ! Flux pairs: CF3O(48), CF2O(49); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CHF2(82)=CF2O(49)+CHF3(42) 5.748540e+15 -0.546 0.000
12147. H(8) + CHF3(42) ⇔ HF(38) + CHF2(82) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6-1.0+2.3+4.1
Arrhenius(A=(2.3778e-06,'cm^3/(mol*s)'), n=5.81354, Ea=(130.881,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in F_Abstraction/training This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] family: F_Abstraction""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 13.23
G298 (kcal/mol) = -13.51
! Template reaction: F_Abstraction ! Flux pairs: CHF3(42), CHF2(82); H(8), HF(38); ! Fitted to 50 data points; dA = *|/ 33.1148, dn = +|- 0.459828, dEa = +|- 2.50236 kJ/molMatched reaction 62 CHF3 + H <=> HF + CHF2 in ! F_Abstraction/training ! This reaction matched rate rule [Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_3CClFH->H_1CClH->C_Ext-1C-R_4R!H->F_Ext-1C-R_5R!H->F] ! family: F_Abstraction H(8)+CHF3(42)=HF(38)+CHF2(82) 2.377800e-06 5.814 31.281
14963. CHF2(82) + S(140) ⇔ CHF3(42) + S(1362) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+7.9+7.9
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(2.39147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = -52.78
! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CHF2(82), CHF3(42); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CHF3(42)+S(1362) 5.748540e+15 -0.546 0.572
18758. S(1362) ⇔ CHF2(82) + S(129) PDepNetwork #910
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.7-6.5+0.2+3.0
log10(k(10 bar)/[mole,m,s]) -28.5-5.9+1.0+3.9
Chebyshev(coeffs=[[-26.35,1.04374,-0.30159,-0.013913],[31.9448,0.61197,0.0924236,-0.053254],[-0.468036,0.182161,0.0842571,0.00605957],[-0.391362,0.0257747,0.0369928,0.0184295],[-0.23976,-0.020815,-0.000259347,0.00727045],[-0.107426,-0.0231392,-0.0121839,-0.00155877]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 96.04
S298 (cal/mol*K) = 45.17
G298 (kcal/mol) = 82.58
! PDep reaction: PDepNetwork #910 ! Flux pairs: S(1362), CHF2(82); S(1362), S(129); S(1362)(+M)=CHF2(82)+S(129)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.635e+01 1.044e+00 -3.016e-01 -1.391e-02 / CHEB/ 3.194e+01 6.120e-01 9.242e-02 -5.325e-02 / CHEB/ -4.680e-01 1.822e-01 8.426e-02 6.060e-03 / CHEB/ -3.914e-01 2.577e-02 3.699e-02 1.843e-02 / CHEB/ -2.398e-01 -2.081e-02 -2.593e-04 7.270e-03 / CHEB/ -1.074e-01 -2.314e-02 -1.218e-02 -1.559e-03 /
26001. S(4420) ⇔ CHF2(82) + C2H2(23) PDepNetwork #1472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.2+1.7+5.4+7.0
log10(k(10 bar)/[mole,m,s]) -11.8+1.6+5.6+7.3
Chebyshev(coeffs=[[-10.0488,-0.598892,-0.209168,0.0220107],[18.639,1.30747,0.0191981,-0.0306186],[-0.542849,0.35581,0.026082,0.0089284],[-0.332763,0.0739617,-0.0163428,0.00199506],[-0.12542,0.0277108,-0.00628281,-0.00747164],[-0.0334159,0.0122719,0.00908779,-0.00415144]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 49.64
S298 (cal/mol*K) = 36.25
G298 (kcal/mol) = 38.84
! PDep reaction: PDepNetwork #1472 ! Flux pairs: S(4420), CHF2(82); S(4420), C2H2(23); S(4420)(+M)=CHF2(82)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.005e+01 -5.989e-01 -2.092e-01 2.201e-02 / CHEB/ 1.864e+01 1.307e+00 1.920e-02 -3.062e-02 / CHEB/ -5.428e-01 3.558e-01 2.608e-02 8.928e-03 / CHEB/ -3.328e-01 7.396e-02 -1.634e-02 1.995e-03 / CHEB/ -1.254e-01 2.771e-02 -6.283e-03 -7.472e-03 / CHEB/ -3.342e-02 1.227e-02 9.088e-03 -4.151e-03 /
29638. H(8) + CF2(43) ⇔ CHF2(82) PDepNetwork #888
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.8-2.2-1.7-1.5
log10(k(10 bar)/[mole,m,s]) -3.8-2.2-1.7-1.5
Chebyshev(coeffs=[[2.39116,0.00420452,0.000626653,-0.000346763],[2.32038,0.00816422,0.00122969,-0.000670869],[-0.0433826,0.00746897,0.0011585,-0.000606351],[-0.0198746,0.00642556,0.00104167,-0.000510693],[-0.0114524,0.005169,0.000884028,-0.000398849],[-0.00722995,0.00383026,0.000692634,-0.000285363]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -57.61
! PDep reaction: PDepNetwork #888 ! Flux pairs: H(8), CHF2(82); CF2(43), CHF2(82); H(8)+CF2(43)(+M)=CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.391e+00 4.205e-03 6.267e-04 -3.468e-04 / CHEB/ 2.320e+00 8.164e-03 1.230e-03 -6.709e-04 / CHEB/ -4.338e-02 7.469e-03 1.159e-03 -6.064e-04 / CHEB/ -1.987e-02 6.426e-03 1.042e-03 -5.107e-04 / CHEB/ -1.145e-02 5.169e-03 8.840e-04 -3.988e-04 / CHEB/ -7.230e-03 3.830e-03 6.926e-04 -2.854e-04 /
31693. HO2(13) + CF2(43) ⇔ O2(4) + CHF2(82) PDepNetwork #665
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.0-0.6+1.5+2.7
log10(k(10 bar)/[mole,m,s]) -6.0-0.6+1.5+2.7
Chebyshev(coeffs=[[1.11924,-0.0136155,-0.00938586,-0.00512806],[7.72046,0.0134877,0.00926912,0.00503791],[0.446768,0.000196417,0.000160648,0.000110979],[0.122268,-0.000678625,-0.000467219,-0.000254708],[0.0342477,-0.000419644,-0.000291636,-0.000161503],[0.00897092,-0.000121751,-8.54978e-05,-4.81571e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -14.91
! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CHF2(82); HO2(13), O2(4); HO2(13)+CF2(43)(+M)=O2(4)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+00 -1.362e-02 -9.386e-03 -5.128e-03 / CHEB/ 7.720e+00 1.349e-02 9.269e-03 5.038e-03 / CHEB/ 4.468e-01 1.964e-04 1.606e-04 1.110e-04 / CHEB/ 1.223e-01 -6.786e-04 -4.672e-04 -2.547e-04 / CHEB/ 3.425e-02 -4.196e-04 -2.916e-04 -1.615e-04 / CHEB/ 8.971e-03 -1.218e-04 -8.550e-05 -4.816e-05 /
29802. O2(4) + CHF2(82) ⇔ OH(2) + CF2O(49) PDepNetwork #2003
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.5+4.0+4.4+4.6
log10(k(10 bar)/[mole,m,s]) +3.0+3.9+4.3+4.6
Chebyshev(coeffs=[[9.49093,-0.677304,-0.163543,-0.00708773],[0.990272,0.728878,0.125804,-0.0167283],[0.205086,0.0208128,0.0563882,0.0189436],[0.0493317,-0.0587091,-0.00770738,0.00716494],[0.0201358,-0.0247538,-0.0129778,-0.00202159],[0.00996637,-0.00287404,-0.00511341,-0.00260901]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -77.52
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -76.21
! PDep reaction: PDepNetwork #2003 ! Flux pairs: CHF2(82), CF2O(49); O2(4), OH(2); O2(4)+CHF2(82)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.491e+00 -6.773e-01 -1.635e-01 -7.088e-03 / CHEB/ 9.903e-01 7.289e-01 1.258e-01 -1.673e-02 / CHEB/ 2.051e-01 2.081e-02 5.639e-02 1.894e-02 / CHEB/ 4.933e-02 -5.871e-02 -7.707e-03 7.165e-03 / CHEB/ 2.014e-02 -2.475e-02 -1.298e-02 -2.022e-03 / CHEB/ 9.966e-03 -2.874e-03 -5.113e-03 -2.609e-03 /
29874. F(37) + CH2O(20) ⇔ HF(38) + HCO(17) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.5+7.6
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(2000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -47.81
S298 (cal/mol*K) = 4.92
G298 (kcal/mol) = -49.27
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2O(20), HCO(17); ! Matched reaction 3119 CH2O + F <=> CHO + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_N-4R!H->C] ! family: H_Abstraction F(37)+CH2O(20)=HF(38)+HCO(17) 6.000000e+13 0.000 2.000
30179. CHF2(82) + 2-BTP(1) ⇔ CF2(43) + S(140) PDepNetwork #2001
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.1-5.2-0.5+2.0
log10(k(10 bar)/[mole,m,s]) -18.3-5.2-0.5+2.0
Chebyshev(coeffs=[[-10.2219,-0.287931,-0.142666,-0.0364397],[19.1635,0.36941,0.171425,0.0330549],[0.385106,-0.0577024,-0.0103546,0.013346],[0.119342,-0.0374453,-0.0242696,-0.00996952],[0.0552116,0.0038807,-0.00103503,-0.00367427],[0.0254733,0.00926203,0.00568196,0.00224611]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 22.60
S298 (cal/mol*K) = 9.72
G298 (kcal/mol) = 19.70
! PDep reaction: PDepNetwork #2001 ! Flux pairs: 2-BTP(1), S(140); CHF2(82), CF2(43); CHF2(82)+2-BTP(1)(+M)=CF2(43)+S(140)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.022e+01 -2.879e-01 -1.427e-01 -3.644e-02 / CHEB/ 1.916e+01 3.694e-01 1.714e-01 3.305e-02 / CHEB/ 3.851e-01 -5.770e-02 -1.035e-02 1.335e-02 / CHEB/ 1.193e-01 -3.745e-02 -2.427e-02 -9.970e-03 / CHEB/ 5.521e-02 3.881e-03 -1.035e-03 -3.674e-03 / CHEB/ 2.547e-02 9.262e-03 5.682e-03 2.246e-03 /
30180. CHF2(82) + 2-BTP(1) ⇔ CHF2(82) + S(164) PDepNetwork #2001
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.7-5.9-1.0+1.6
log10(k(10 bar)/[mole,m,s]) -19.8-5.9-1.0+1.6
Chebyshev(coeffs=[[-11.6329,-0.248201,-0.12905,-0.0377833],[20.2569,0.32227,0.158661,0.0380225],[0.439469,-0.0561167,-0.0148817,0.00866536],[0.119824,-0.0306817,-0.0209572,-0.0099367],[0.0497987,0.00475618,0.000419221,-0.0022925],[0.0210738,0.00780878,0.0050822,0.00236155]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2001 ! Flux pairs: 2-BTP(1), S(164); CHF2(82), CHF2(82); CHF2(82)+2-BTP(1)(+M)=CHF2(82)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.163e+01 -2.482e-01 -1.291e-01 -3.778e-02 / CHEB/ 2.026e+01 3.223e-01 1.587e-01 3.802e-02 / CHEB/ 4.395e-01 -5.612e-02 -1.488e-02 8.665e-03 / CHEB/ 1.198e-01 -3.068e-02 -2.096e-02 -9.937e-03 / CHEB/ 4.980e-02 4.756e-03 4.192e-04 -2.293e-03 / CHEB/ 2.107e-02 7.809e-03 5.082e-03 2.362e-03 /
13309. CH2Br(969) + S(814) ⇔ S(3734) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.6+8.6+8.6
Arrhenius(A=(9.13992e+08,'m^3/(mol*s)'), n=-0.108893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.58
S298 (cal/mol*K) = -52.52
G298 (kcal/mol) = -70.93
! Template reaction: R_Recombination ! Flux pairs: CH2Br(969), S(3734); S(814), S(3734); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R ! Ea raised from -1.1 to 0.0 kJ/mol. CH2Br(969)+S(814)=S(3734) 9.139920e+14 -0.109 0.000
30350. OH(2) + S(787) ⇔ H2O(5) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.0+7.1
Arrhenius(A=(3.0795e+16,'m^3/(mol*s)'), n=-2.48171, Ea=(46.4078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.385736963161418, var=198.28764861132697, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS-R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -36.44
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(787), S(965); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_N-Sp-4R!H-1R_N-Sp-4R!H#1R_N-4R!H->O_N-3BrClHINOS->H_N-3BrClINOS->Cl_N-3BrINOS->N_Ext-4CNS- ! R_N-5R!H->O_N-1R-inRing_3BrIOS->O_3O-u1_N-Sp-5BrCClFINPSSi-4BrCCClFINNPSSSi_1R->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(787)=H2O(5)+S(965) 3.079500e+22 -2.482 11.092
5579. O2(4) + C2H5(32) ⇔ S(257) PDepNetwork #398
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+5.1+4.5+4.0
log10(k(10 bar)/[mole,m,s]) +5.9+5.6+5.2+4.8
Chebyshev(coeffs=[[11.0629,0.819013,-0.168835,0.0144237],[-0.742152,0.6869,0.0103609,-0.0341611],[-0.513132,0.246132,0.0379564,-0.00917501],[-0.155822,0.042678,0.0209449,0.00171609],[-0.0260102,-0.0137813,0.00511451,0.0022447],[0.00766189,-0.0128325,-0.00112931,0.000608543]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -33.64
S298 (cal/mol*K) = -32.94
G298 (kcal/mol) = -23.82
! PDep reaction: PDepNetwork #398 ! Flux pairs: O2(4), S(257); C2H5(32), S(257); O2(4)+C2H5(32)(+M)=S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.106e+01 8.190e-01 -1.688e-01 1.442e-02 / CHEB/ -7.422e-01 6.869e-01 1.036e-02 -3.416e-02 / CHEB/ -5.131e-01 2.461e-01 3.796e-02 -9.175e-03 / CHEB/ -1.558e-01 4.268e-02 2.094e-02 1.716e-03 / CHEB/ -2.601e-02 -1.378e-02 5.115e-03 2.245e-03 / CHEB/ 7.662e-03 -1.283e-02 -1.129e-03 6.085e-04 /
9847. CH2CO(28) + CH3CHO(36) ⇔ C2H(22) + S(257) PDepNetwork #353
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -77.2-36.3-22.2-15.0
log10(k(10 bar)/[mole,m,s]) -77.2-36.3-22.2-15.0
Chebyshev(coeffs=[[-65.3956,-0.000114654,-7.97953e-05,-4.42956e-05],[60.0641,-0.0001858,-0.000129308,-7.1778e-05],[0.475737,-0.000109541,-7.62302e-05,-4.23108e-05],[0.171819,-5.20937e-05,-3.62483e-05,-2.01155e-05],[0.0606492,-2.56002e-05,-1.78114e-05,-9.88231e-06],[0.0213676,-1.53226e-05,-1.06606e-05,-5.91467e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 182.07
S298 (cal/mol*K) = 1.96
G298 (kcal/mol) = 181.49
! PDep reaction: PDepNetwork #353 ! Flux pairs: CH3CHO(36), S(257); CH2CO(28), C2H(22); CH2CO(28)+CH3CHO(36)(+M)=C2H(22)+S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.540e+01 -1.147e-04 -7.980e-05 -4.430e-05 / CHEB/ 6.006e+01 -1.858e-04 -1.293e-04 -7.178e-05 / CHEB/ 4.757e-01 -1.095e-04 -7.623e-05 -4.231e-05 / CHEB/ 1.718e-01 -5.209e-05 -3.625e-05 -2.012e-05 / CHEB/ 6.065e-02 -2.560e-05 -1.781e-05 -9.882e-06 / CHEB/ 2.137e-02 -1.532e-05 -1.066e-05 -5.915e-06 /
10067. HO2(13) + C2H4(30) ⇔ S(257) PDepNetwork #65
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.5+1.8+2.3+2.6
log10(k(10 bar)/[mole,m,s]) -0.4+2.1+3.0+3.3
Chebyshev(coeffs=[[5.63366,0.521529,-0.0599567,-0.00460293],[3.24989,0.791297,-0.0618563,-0.0124718],[-0.182863,0.369576,0.00391602,-0.00732541],[-0.0797597,0.0982059,0.0178672,-1.96586e-05],[2.81932e-06,-0.00102666,0.00804918,0.00181779],[0.0234303,-0.0161494,0.00085821,0.000538987]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -10.68
! PDep reaction: PDepNetwork #65 ! Flux pairs: HO2(13), S(257); C2H4(30), S(257); HO2(13)+C2H4(30)(+M)=S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.634e+00 5.215e-01 -5.996e-02 -4.603e-03 / CHEB/ 3.250e+00 7.913e-01 -6.186e-02 -1.247e-02 / CHEB/ -1.829e-01 3.696e-01 3.916e-03 -7.325e-03 / CHEB/ -7.976e-02 9.821e-02 1.787e-02 -1.966e-05 / CHEB/ 2.819e-06 -1.027e-03 8.049e-03 1.818e-03 / CHEB/ 2.343e-02 -1.615e-02 8.582e-04 5.390e-04 /
30541. CHF2(82) + S(125) ⇔ CHF3(42) + S(129) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-2.7+0.9+2.8
Arrhenius(A=(5.7299e-06,'m^3/(mol*s)'), n=3.76087, Ea=(166.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -7.00
! Template reaction: F_Abstraction ! Flux pairs: S(125), S(129); CHF2(82), CHF3(42); ! Estimated from node ! Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_4BrCClINOPSSi->C CHF2(82)+S(125)=CHF3(42)+S(129) 5.729900e+00 3.761 39.821
30552. S(257) ⇔ CH2(S)(25) + CH3O2(428) PDepNetwork #2048
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -47.1-19.2-9.7-4.8
log10(k(10 bar)/[mole,m,s]) -46.1-18.2-8.7-3.8
Chebyshev(coeffs=[[-43.2663,1.99919,-0.000561285,-0.000311352],[41.0947,-0.000507076,-0.000352511,-0.000195321],[0.192109,-0.000196668,-0.000136592,-7.55657e-05],[0.0852479,-0.000186031,-0.000129238,-7.1529e-05],[0.0587987,-0.000160085,-0.000111225,-6.15697e-05],[0.0266556,-9.43333e-05,-6.55217e-05,-3.62522e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = 33.08
G298 (kcal/mol) = 100.57
! PDep reaction: PDepNetwork #2048 ! Flux pairs: S(257), CH2(S)(25); S(257), CH3O2(428); S(257)(+M)=CH2(S)(25)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.327e+01 1.999e+00 -5.613e-04 -3.114e-04 / CHEB/ 4.109e+01 -5.071e-04 -3.525e-04 -1.953e-04 / CHEB/ 1.921e-01 -1.967e-04 -1.366e-04 -7.557e-05 / CHEB/ 8.525e-02 -1.860e-04 -1.292e-04 -7.153e-05 / CHEB/ 5.880e-02 -1.601e-04 -1.112e-04 -6.157e-05 / CHEB/ 2.666e-02 -9.433e-05 -6.552e-05 -3.625e-05 /
30555. S(257) ⇔ OH(2) + CH3CHO(36) PDepNetwork #2048
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.7+2.6+5.2+6.5
log10(k(10 bar)/[mole,m,s]) -5.2+3.3+6.0+7.4
Chebyshev(coeffs=[[-5.07231,1.35994,-0.239693,-0.021974],[12.4955,0.394154,0.124195,-0.0096544],[-0.235491,0.144288,0.0488906,0.00227332],[-0.0533074,0.00664733,0.00881776,0.00525201],[0.0186059,-0.0191832,-0.00351362,0.00195367],[0.0233102,-0.00929823,-0.00343058,-0.000285322]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -25.83
S298 (cal/mol*K) = 32.89
G298 (kcal/mol) = -35.63
! PDep reaction: PDepNetwork #2048 ! Flux pairs: S(257), OH(2); S(257), CH3CHO(36); S(257)(+M)=OH(2)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.072e+00 1.360e+00 -2.397e-01 -2.197e-02 / CHEB/ 1.250e+01 3.942e-01 1.242e-01 -9.654e-03 / CHEB/ -2.355e-01 1.443e-01 4.889e-02 2.273e-03 / CHEB/ -5.331e-02 6.647e-03 8.818e-03 5.252e-03 / CHEB/ 1.861e-02 -1.918e-02 -3.514e-03 1.954e-03 / CHEB/ 2.331e-02 -9.298e-03 -3.431e-03 -2.853e-04 /
30876. O2(157) + S(4579) ⇔ O2(4) + S(4579) PDepNetwork #2077
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.1+3.1+4.1+4.6
log10(k(10 bar)/[mole,m,s]) -0.1+3.1+4.1+4.6
Chebyshev(coeffs=[[6.2066,-0.0145316,-0.0100095,-0.00546149],[4.77419,0.0135407,0.0092795,0.00501954],[-0.0961736,-0.00237523,-0.00160309,-0.000844386],[-0.0034144,-0.000503634,-0.000354459,-0.000200326],[-0.0051226,5.44383e-05,3.63658e-05,1.87939e-05],[-0.00911921,9.04562e-05,6.27087e-05,3.4585e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.207e+00 -1.453e-02 -1.001e-02 -5.461e-03 / CHEB/ 4.774e+00 1.354e-02 9.280e-03 5.020e-03 / CHEB/ -9.617e-02 -2.375e-03 -1.603e-03 -8.444e-04 / CHEB/ -3.414e-03 -5.036e-04 -3.545e-04 -2.003e-04 / CHEB/ -5.123e-03 5.444e-05 3.637e-05 1.879e-05 / CHEB/ -9.119e-03 9.046e-05 6.271e-05 3.458e-05 / DUPLICATE
30914. O2(157) + S(4579) ⇔ O2(4) + S(4579) PDepNetwork #2076
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.0+3.6+4.5+5.1
log10(k(10 bar)/[mole,m,s]) +1.0+3.6+4.5+5.1
Chebyshev(coeffs=[[7.41601,-0.0101991,-0.00705839,-0.00388184],[3.77337,0.00653374,0.00450275,0.00245889],[0.137599,-0.00100927,-0.000689073,-0.000370342],[0.0350483,0.000252266,0.000172279,9.26355e-05],[0.00627916,0.00011778,8.20099e-05,4.55586e-05],[0.000674429,6.56891e-05,4.54228e-05,2.49461e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2076 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.416e+00 -1.020e-02 -7.058e-03 -3.882e-03 / CHEB/ 3.773e+00 6.534e-03 4.503e-03 2.459e-03 / CHEB/ 1.376e-01 -1.009e-03 -6.891e-04 -3.703e-04 / CHEB/ 3.505e-02 2.523e-04 1.723e-04 9.264e-05 / CHEB/ 6.279e-03 1.178e-04 8.201e-05 4.556e-05 / CHEB/ 6.744e-04 6.569e-05 4.542e-05 2.495e-05 / DUPLICATE
31061. O2(157) + S(4579) ⇔ O2(4) + S(4579) PDepNetwork #2075
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+5.5+5.8+5.8
log10(k(10 bar)/[mole,m,s]) +4.3+5.4+5.7+5.8
Chebyshev(coeffs=[[10.5541,-0.249751,-0.141754,-0.0518117],[1.31335,0.20725,0.111505,0.0346821],[0.119893,0.0722045,0.0421717,0.016593],[-0.0690405,-0.0267453,-0.00897351,0.00263493],[-0.0332674,-0.00675635,-0.00458171,-0.0021967],[-0.0125206,0.000579518,-0.00115172,-0.00179188]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2075 ! Flux pairs: S(4579), S(4579); O2(157), O2(4); O2(157)+S(4579)(+M)=O2(4)+S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -2.498e-01 -1.418e-01 -5.181e-02 / CHEB/ 1.313e+00 2.073e-01 1.115e-01 3.468e-02 / CHEB/ 1.199e-01 7.220e-02 4.217e-02 1.659e-02 / CHEB/ -6.904e-02 -2.675e-02 -8.974e-03 2.635e-03 / CHEB/ -3.327e-02 -6.756e-03 -4.582e-03 -2.197e-03 / CHEB/ -1.252e-02 5.795e-04 -1.152e-03 -1.792e-03 / DUPLICATE
31477. CH2CO(28) + CH2CO(28) ⇔ HCCO(21) + CH3CO(34) PDepNetwork #335
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.0-8.3-3.8-1.8
log10(k(10 bar)/[mole,m,s]) -24.0-8.9-4.1-1.9
Chebyshev(coeffs=[[-15.2188,-1.34168,-0.0981235,0.0129024],[20.9523,0.91039,-0.0408266,-0.0235411],[-0.115497,0.406073,0.0467947,-0.0181331],[-0.190504,0.0687617,0.0512437,0.00112029],[-0.0951026,-0.0520145,0.0185307,0.00921685],[-0.0148751,-0.0505118,-0.004935,0.00527161]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 63.37
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 62.59
! PDep reaction: PDepNetwork #335 ! Flux pairs: CH2CO(28), CH3CO(34); CH2CO(28), HCCO(21); CH2CO(28)+CH2CO(28)(+M)=HCCO(21)+CH3CO(34)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.522e+01 -1.342e+00 -9.812e-02 1.290e-02 / CHEB/ 2.095e+01 9.104e-01 -4.083e-02 -2.354e-02 / CHEB/ -1.155e-01 4.061e-01 4.679e-02 -1.813e-02 / CHEB/ -1.905e-01 6.876e-02 5.124e-02 1.120e-03 / CHEB/ -9.510e-02 -5.201e-02 1.853e-02 9.217e-03 / CHEB/ -1.488e-02 -5.051e-02 -4.935e-03 5.272e-03 /
3188. O2(4) + CF3(45) ⇔ F(37) + CF2O2(848) PDepNetwork #454
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.7-13.3-6.8-3.6
log10(k(10 bar)/[mole,m,s]) -32.7-13.3-6.8-3.6
Chebyshev(coeffs=[[-24.1137,-0.0015952,-0.00110924,-0.000614876],[28.4692,0.00145054,0.0010083,0.000558603],[-0.0142496,0.000140048,9.76243e-05,5.43348e-05],[-0.00892052,-8.46264e-05,-5.87921e-05,-3.25403e-05],[-0.00711856,-6.78765e-05,-4.72223e-05,-2.61978e-05],[-0.00419044,-2.07621e-05,-1.44646e-05,-8.04312e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 88.63
! PDep reaction: PDepNetwork #454 ! Flux pairs: CF3(45), CF2O2(848); O2(4), F(37); O2(4)+CF3(45)(+M)=F(37)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.411e+01 -1.595e-03 -1.109e-03 -6.149e-04 / CHEB/ 2.847e+01 1.451e-03 1.008e-03 5.586e-04 / CHEB/ -1.425e-02 1.400e-04 9.762e-05 5.433e-05 / CHEB/ -8.921e-03 -8.463e-05 -5.879e-05 -3.254e-05 / CHEB/ -7.119e-03 -6.788e-05 -4.722e-05 -2.620e-05 / CHEB/ -4.190e-03 -2.076e-05 -1.446e-05 -8.043e-06 /
4316. CF3O2(820) ⇔ F(37) + CF2O2(848) PDepNetwork #512
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.7-17.1-8.1-3.7
log10(k(10 bar)/[mole,m,s]) -43.7-16.1-7.1-2.7
Chebyshev(coeffs=[[-41.3036,1.9984,-0.00111331,-0.000617128],[40.6617,0.00144789,0.00100646,0.000557578],[-0.290556,0.000142075,9.90322e-05,5.5114e-05],[-0.0724037,-8.33151e-05,-5.78796e-05,-3.20338e-05],[0.00678417,-6.79728e-05,-4.72885e-05,-2.62338e-05],[0.0232901,-2.12801e-05,-1.48247e-05,-8.2427e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 129.41
S298 (cal/mol*K) = 36.83
G298 (kcal/mol) = 118.43
! PDep reaction: PDepNetwork #512 ! Flux pairs: CF3O2(820), F(37); CF3O2(820), CF2O2(848); CF3O2(820)(+M)=F(37)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.130e+01 1.998e+00 -1.113e-03 -6.171e-04 / CHEB/ 4.066e+01 1.448e-03 1.006e-03 5.576e-04 / CHEB/ -2.906e-01 1.421e-04 9.903e-05 5.511e-05 / CHEB/ -7.240e-02 -8.332e-05 -5.788e-05 -3.203e-05 / CHEB/ 6.784e-03 -6.797e-05 -4.729e-05 -2.623e-05 / CHEB/ 2.329e-02 -2.128e-05 -1.482e-05 -8.243e-06 /
11505. O2(157) + CF2O(49) ⇔ O(9) + CF2O2(848) PDepNetwork #885
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.5-24.0-13.2-7.7
log10(k(10 bar)/[mole,m,s]) -55.5-24.0-13.2-7.7
Chebyshev(coeffs=[[-44.9738,-0.000230268,-0.000160266,-8.89723e-05],[46.0562,-8.99458e-05,-6.2595e-05,-3.47435e-05],[0.363394,-3.38682e-05,-2.35683e-05,-1.30805e-05],[0.11472,-1.1685e-05,-8.13081e-06,-4.51212e-06],[0.039812,-3.93081e-06,-2.73499e-06,-1.51757e-06],[0.0157667,-1.19344e-06,-8.3028e-07,-4.60615e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = 138.63
! PDep reaction: PDepNetwork #885 ! Flux pairs: CF2O(49), CF2O2(848); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.497e+01 -2.303e-04 -1.603e-04 -8.897e-05 / CHEB/ 4.606e+01 -8.995e-05 -6.260e-05 -3.474e-05 / CHEB/ 3.634e-01 -3.387e-05 -2.357e-05 -1.308e-05 / CHEB/ 1.147e-01 -1.168e-05 -8.131e-06 -4.512e-06 / CHEB/ 3.981e-02 -3.931e-06 -2.735e-06 -1.518e-06 / CHEB/ 1.577e-02 -1.193e-06 -8.303e-07 -4.606e-07 / DUPLICATE
11521. O2(157) + CF2O(49) ⇔ O(9) + CF2O2(848) PDepNetwork #884
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -56.2-24.7-13.9-8.5
log10(k(10 bar)/[mole,m,s]) -56.2-24.7-13.9-8.5
Chebyshev(coeffs=[[-45.7789,-0.000493163,-0.000343191,-0.00019048],[46.1908,-0.000192287,-0.000133778,-7.42186e-05],[0.317852,2.98242e-06,2.08519e-06,1.16623e-06],[0.097269,1.44817e-05,1.00772e-05,5.59251e-06],[0.0273004,1.30015e-05,9.0454e-06,5.0183e-06],[0.00865439,7.72728e-06,5.37552e-06,2.98183e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 139.32
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = 138.63
! PDep reaction: PDepNetwork #884 ! Flux pairs: CF2O(49), CF2O2(848); O2(157), O(9); O2(157)+CF2O(49)(+M)=O(9)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.578e+01 -4.932e-04 -3.432e-04 -1.905e-04 / CHEB/ 4.619e+01 -1.923e-04 -1.338e-04 -7.422e-05 / CHEB/ 3.179e-01 2.982e-06 2.085e-06 1.166e-06 / CHEB/ 9.727e-02 1.448e-05 1.008e-05 5.593e-06 / CHEB/ 2.730e-02 1.300e-05 9.045e-06 5.018e-06 / CHEB/ 8.654e-03 7.727e-06 5.376e-06 2.982e-06 / DUPLICATE
11537. CF2O(49) + CH2O(20) ⇔ CF2O2(848) + CH2(T)(18) PDepNetwork #876
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -93.0-42.7-25.6-16.9
log10(k(10 bar)/[mole,m,s]) -93.0-42.7-25.6-16.9
Chebyshev(coeffs=[[-79.8832,-3.21293e-06,-2.23643e-06,-1.24178e-06],[73.5226,-5.52536e-06,-3.84604e-06,-2.13552e-06],[0.516557,-3.84202e-06,-2.67431e-06,-1.48491e-06],[0.119589,-2.24447e-06,-1.5623e-06,-8.67466e-07],[0.0176258,-1.09889e-06,-7.64898e-07,-4.24705e-07],[-0.00391424,-4.27465e-07,-2.97541e-07,-1.65205e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 221.94
S298 (cal/mol*K) = 7.22
G298 (kcal/mol) = 219.79
! PDep reaction: PDepNetwork #876 ! Flux pairs: CF2O(49), CF2O2(848); CH2O(20), CH2(T)(18); CF2O(49)+CH2O(20)(+M)=CF2O2(848)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.988e+01 -3.213e-06 -2.236e-06 -1.242e-06 / CHEB/ 7.352e+01 -5.525e-06 -3.846e-06 -2.136e-06 / CHEB/ 5.166e-01 -3.842e-06 -2.674e-06 -1.485e-06 / CHEB/ 1.196e-01 -2.244e-06 -1.562e-06 -8.675e-07 / CHEB/ 1.763e-02 -1.099e-06 -7.649e-07 -4.247e-07 / CHEB/ -3.914e-03 -4.275e-07 -2.975e-07 -1.652e-07 /
12517. CF2O(49) + CF2O(49) ⇔ CF2(43) + CF2O2(848) PDepNetwork #969
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -82.5-37.5-22.6-15.1
log10(k(10 bar)/[mole,m,s]) -82.5-37.5-22.6-15.1
Chebyshev(coeffs=[[-70.508,-0.000612613,-0.000426258,-0.00023653],[65.9385,0.000409563,0.000284932,0.00015807],[0.00721722,0.000105841,7.36491e-05,4.0872e-05],[-0.0080349,-5.18858e-06,-3.59736e-06,-1.9844e-06],[-0.00294718,-7.32183e-06,-5.09215e-06,-2.82343e-06],[-0.000670034,-2.17637e-06,-1.51501e-06,-8.41309e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 201.26
S298 (cal/mol*K) = 8.54
G298 (kcal/mol) = 198.71
! PDep reaction: PDepNetwork #969 ! Flux pairs: CF2O(49), CF2O2(848); CF2O(49), CF2(43); CF2O(49)+CF2O(49)(+M)=CF2(43)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.051e+01 -6.126e-04 -4.263e-04 -2.365e-04 / CHEB/ 6.594e+01 4.096e-04 2.849e-04 1.581e-04 / CHEB/ 7.217e-03 1.058e-04 7.365e-05 4.087e-05 / CHEB/ -8.035e-03 -5.189e-06 -3.597e-06 -1.984e-06 / CHEB/ -2.947e-03 -7.322e-06 -5.092e-06 -2.823e-06 / CHEB/ -6.700e-04 -2.176e-06 -1.515e-06 -8.413e-07 /
13276. CF2O2(848) + FCBr(2948) ⇔ CF3O2(820) + CH2Br(969) F_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8-1.8+1.2+2.8
Arrhenius(A=(8.67688e-08,'m^3/(mol*s)'), n=4.02421, Ea=(129.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03622182472569564, var=0.05143841760517488, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0',), comment="""Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0""")
H298 (kcal/mol) = -20.79
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -20.30
! Template reaction: F_Abstraction ! Flux pairs: CF2O2(848), CF3O2(820); FCBr(2948), CH2Br(969); ! Estimated from node Root_N-1R->O_N-3R->O_N-1BrCClFHINPSSi->F_N-3CClFH->H_3CClF->C_1CClH->C_Ext-1C-R_N-4R!H->F_N-Sp-4BrBrCCClClIINNOOPPSSSiSi=1C_1C-u0 CF2O2(848)+FCBr(2948)=CF3O2(820)+CH2Br(969) 8.676880e-02 4.024 31.060
13280. CF3O(48) + CF2O2(848) ⇔ CF2O(49) + CF3O2(820) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.1+8.0+8.0
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -101.76
! Template reaction: Disproportionation-Y ! Flux pairs: CF2O2(848), CF3O2(820); CF3O(48), CF2O(49); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF3O(48)+CF2O2(848)=CF2O(49)+CF3O2(820) 5.748540e+15 -0.546 0.000
16709. HO2(13) + CF2O(49) ⇔ OH(2) + CF2O2(848) PDepNetwork #940
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.5-19.0-10.6-6.4
log10(k(10 bar)/[mole,m,s]) -43.5-19.0-10.6-6.4
Chebyshev(coeffs=[[-33.9937,-0.000209925,-0.000146094,-8.10926e-05],[35.8475,-0.000166947,-0.00011616,-6.44549e-05],[0.264018,-0.000109802,-7.63908e-05,-4.23801e-05],[0.0746019,-9.60348e-05,-6.68131e-05,-3.7067e-05],[0.0208863,-7.40259e-05,-5.14998e-05,-2.85703e-05],[0.00522341,-4.71937e-05,-3.28301e-05,-1.82107e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 108.22
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = 107.60
! PDep reaction: PDepNetwork #940 ! Flux pairs: CF2O(49), CF2O2(848); HO2(13), OH(2); HO2(13)+CF2O(49)(+M)=OH(2)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.399e+01 -2.099e-04 -1.461e-04 -8.109e-05 / CHEB/ 3.585e+01 -1.669e-04 -1.162e-04 -6.445e-05 / CHEB/ 2.640e-01 -1.098e-04 -7.639e-05 -4.238e-05 / CHEB/ 7.460e-02 -9.603e-05 -6.681e-05 -3.707e-05 / CHEB/ 2.089e-02 -7.403e-05 -5.150e-05 -2.857e-05 / CHEB/ 5.223e-03 -4.719e-05 -3.283e-05 -1.821e-05 /
16816. CF2O2(848) + S(140) ⇔ CF3O2(820) + S(1362) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.0+8.0+7.9
Arrhenius(A=(5.74854e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.58168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -14.70
G298 (kcal/mol) = -55.71
! Template reaction: Disproportionation-Y ! Flux pairs: S(140), S(1362); CF2O2(848), CF3O2(820); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+S(140)=CF3O2(820)+S(1362) 5.748540e+15 -0.546 0.378
18834. CF2O(49) + CO2(16) ⇔ CO(15) + CF2O2(848) PDepNetwork #1372
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -72.0-34.3-21.7-15.4
log10(k(10 bar)/[mole,m,s]) -72.0-34.3-21.7-15.4
Chebyshev(coeffs=[[-60.9435,-0.00360078,-0.00250189,-0.00138505],[55.3013,0.00164128,0.00113891,0.000629143],[0.0659639,0.00025238,0.000175559,9.73731e-05],[0.0244072,6.25594e-05,4.35474e-05,2.41813e-05],[6.83675e-05,1.75373e-05,1.22206e-05,6.79779e-06],[-0.00405063,8.65902e-06,6.0294e-06,3.34977e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 170.03
S298 (cal/mol*K) = 8.97
G298 (kcal/mol) = 167.36
! PDep reaction: PDepNetwork #1372 ! Flux pairs: CO2(16), CF2O2(848); CF2O(49), CO(15); CF2O(49)+CO2(16)(+M)=CO(15)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.094e+01 -3.601e-03 -2.502e-03 -1.385e-03 / CHEB/ 5.530e+01 1.641e-03 1.139e-03 6.291e-04 / CHEB/ 6.596e-02 2.524e-04 1.756e-04 9.737e-05 / CHEB/ 2.441e-02 6.256e-05 4.355e-05 2.418e-05 / CHEB/ 6.837e-05 1.754e-05 1.222e-05 6.798e-06 / CHEB/ -4.051e-03 8.659e-06 6.029e-06 3.350e-06 /
31748. CF2O2(848) ⇔ O2(4) + CF2(43) PDepNetwork #2104
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+6.4+8.3+9.0
log10(k(10 bar)/[mole,m,s]) +2.6+7.3+9.2+9.9
Chebyshev(coeffs=[[2.96144,1.92816,-0.0393213,-0.0140652],[5.78886,-0.121242,-0.0649205,-0.0220587],[0.72539,-0.0684807,-0.0331692,-0.00847021],[0.00353515,-0.0153112,-0.00246542,0.00352432],[-0.188752,0.0172194,0.0144861,0.00849888],[-0.113921,0.0268461,0.0174681,0.00744043]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = 31.85
G298 (kcal/mol) = -12.81
! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), O2(4); CF2O2(848), CF2(43); CF2O2(848)(+M)=O2(4)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.961e+00 1.928e+00 -3.932e-02 -1.407e-02 / CHEB/ 5.789e+00 -1.212e-01 -6.492e-02 -2.206e-02 / CHEB/ 7.254e-01 -6.848e-02 -3.317e-02 -8.470e-03 / CHEB/ 3.535e-03 -1.531e-02 -2.465e-03 3.524e-03 / CHEB/ -1.888e-01 1.722e-02 1.449e-02 8.499e-03 / CHEB/ -1.139e-01 2.685e-02 1.747e-02 7.440e-03 /
31751. CF2O2(848) ⇔ S(3215) PDepNetwork #2104
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+7.0+7.4+7.6
log10(k(10 bar)/[mole,m,s]) +8.0+8.9+9.1+9.1
Chebyshev(coeffs=[[6.16311,3.78422,-0.087917,-0.015358],[1.24663,-0.371531,-0.142634,-0.018335],[0.0518553,-0.239515,-0.0731874,0.00469867],[0.00153892,-0.114226,-0.0143832,0.0185328],[0.00893628,-0.0360415,0.0137682,0.0181511],[0.00336787,-0.00207443,0.0181164,0.0106281]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -64.58
! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), S(3215); CF2O2(848)(+M)=S(3215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.163e+00 3.784e+00 -8.792e-02 -1.536e-02 / CHEB/ 1.247e+00 -3.715e-01 -1.426e-01 -1.833e-02 / CHEB/ 5.186e-02 -2.395e-01 -7.319e-02 4.699e-03 / CHEB/ 1.539e-03 -1.142e-01 -1.438e-02 1.853e-02 / CHEB/ 8.936e-03 -3.604e-02 1.377e-02 1.815e-02 / CHEB/ 3.368e-03 -2.074e-03 1.812e-02 1.063e-02 /
31800. CF2O2(848) ⇔ S(3152) PDepNetwork #2104
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.6+8.0+8.5+8.6
log10(k(10 bar)/[mole,m,s]) +8.6+9.9+10.2+10.1
Chebyshev(coeffs=[[6.76839,3.79893,-0.0838996,-0.0158742],[1.71501,-0.345062,-0.135861,-0.0195802],[-4.94861e-05,-0.220094,-0.0692208,0.00314698],[-0.0602495,-0.102274,-0.0129191,0.0171103],[-0.0316238,-0.0294939,0.0140246,0.0173487],[-0.0411106,0.00145131,0.0182155,0.0105388]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = -41.53
! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), S(3152); CF2O2(848)(+M)=S(3152)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.768e+00 3.799e+00 -8.390e-02 -1.587e-02 / CHEB/ 1.715e+00 -3.451e-01 -1.359e-01 -1.958e-02 / CHEB/ -4.949e-05 -2.201e-01 -6.922e-02 3.147e-03 / CHEB/ -6.025e-02 -1.023e-01 -1.292e-02 1.711e-02 / CHEB/ -3.162e-02 -2.949e-02 1.402e-02 1.735e-02 / CHEB/ -4.111e-02 1.451e-03 1.822e-02 1.054e-02 /
19012. O2(4) + S(3215) ⇔ O2(4) + CF2O2(848) PDepNetwork #1382
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.6-13.8-6.6-3.0
log10(k(10 bar)/[mole,m,s]) -34.6-13.8-6.6-3.0
Chebyshev(coeffs=[[-25.5634,-0.000117537,-8.18041e-05,-4.54128e-05],[30.4123,-0.000162361,-0.000112997,-6.27252e-05],[0.294899,-8.32318e-05,-5.79216e-05,-3.21487e-05],[0.0734788,-4.23078e-05,-2.94402e-05,-1.63384e-05],[0.0171176,-1.99429e-05,-1.38762e-05,-7.6997e-06],[0.0052696,-7.68822e-06,-5.34845e-06,-2.9669e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 67.32
S298 (cal/mol*K) = 9.20
G298 (kcal/mol) = 64.58
! PDep reaction: PDepNetwork #1382 ! Flux pairs: S(3215), CF2O2(848); O2(4), O2(4); O2(4)+S(3215)(+M)=O2(4)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.556e+01 -1.175e-04 -8.180e-05 -4.541e-05 / CHEB/ 3.041e+01 -1.624e-04 -1.130e-04 -6.273e-05 / CHEB/ 2.949e-01 -8.323e-05 -5.792e-05 -3.215e-05 / CHEB/ 7.348e-02 -4.231e-05 -2.944e-05 -1.634e-05 / CHEB/ 1.712e-02 -1.994e-05 -1.388e-05 -7.700e-06 / CHEB/ 5.270e-03 -7.688e-06 -5.348e-06 -2.967e-06 /
22558. O2(4) + S(4420) ⇔ CF2O2(848) + C2H3(29) PDepNetwork #1538
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.7-9.8-3.9-1.0
log10(k(10 bar)/[mole,m,s]) -27.7-9.8-3.9-1.0
Chebyshev(coeffs=[[-19.3827,-0.00489686,-0.00339894,-0.00187847],[26.222,0.0030362,0.00210343,0.00115881],[-0.0470942,-0.00107366,-0.000742155,-0.000407345],[-0.0393767,0.000492484,0.000340825,0.000187436],[-0.0214756,0.000772935,0.000536471,0.000296463],[-0.0107122,0.000494548,0.000343229,0.000189654]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 81.89
S298 (cal/mol*K) = 8.58
G298 (kcal/mol) = 79.34
! PDep reaction: PDepNetwork #1538 ! Flux pairs: S(4420), C2H3(29); O2(4), CF2O2(848); O2(4)+S(4420)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.938e+01 -4.897e-03 -3.399e-03 -1.878e-03 / CHEB/ 2.622e+01 3.036e-03 2.103e-03 1.159e-03 / CHEB/ -4.709e-02 -1.074e-03 -7.422e-04 -4.073e-04 / CHEB/ -3.938e-02 4.925e-04 3.408e-04 1.874e-04 / CHEB/ -2.148e-02 7.729e-04 5.365e-04 2.965e-04 / CHEB/ -1.071e-02 4.945e-04 3.432e-04 1.897e-04 /
29628. S(5883) ⇔ CF2O2(848) + C2H3(29) PDepNetwork #1986
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.6-10.5-2.6+0.9
log10(k(10 bar)/[mole,m,s]) -33.6-9.5-1.6+1.9
Chebyshev(coeffs=[[-31.4871,1.995,-0.00346882,-0.00191702],[35.0002,0.00289168,0.00200314,0.0011034],[-0.184342,-0.00110467,-0.000763659,-0.000419207],[-0.164705,0.000505245,0.000349639,0.000192268],[-0.158857,0.000819589,0.00056874,0.000314192],[-0.101179,0.000542842,0.000376631,0.000208005]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 111.83
S298 (cal/mol*K) = 47.14
G298 (kcal/mol) = 97.78
! PDep reaction: PDepNetwork #1986 ! Flux pairs: S(5883), CF2O2(848); S(5883), C2H3(29); S(5883)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.149e+01 1.995e+00 -3.469e-03 -1.917e-03 / CHEB/ 3.500e+01 2.892e-03 2.003e-03 1.103e-03 / CHEB/ -1.843e-01 -1.105e-03 -7.637e-04 -4.192e-04 / CHEB/ -1.647e-01 5.052e-04 3.496e-04 1.923e-04 / CHEB/ -1.589e-01 8.196e-04 5.687e-04 3.142e-04 / CHEB/ -1.012e-01 5.428e-04 3.766e-04 2.080e-04 /
29806. O2(4) + CHF2(82) ⇔ H(8) + CF2O2(848) PDepNetwork #2003
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.1-8.6-3.3-0.6
log10(k(10 bar)/[mole,m,s]) -24.1-8.6-3.3-0.6
Chebyshev(coeffs=[[-15.8687,-0.00368139,-0.00255657,-0.00141411],[22.6525,0.00324535,0.00225183,0.00124378],[0.219243,0.000294798,0.000205993,0.000115102],[0.060079,-0.000139252,-9.64589e-05,-5.31292e-05],[0.01408,-0.000135403,-9.41188e-05,-5.21396e-05],[0.00240693,-5.65298e-05,-3.93752e-05,-2.18874e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 68.02
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 70.42
! PDep reaction: PDepNetwork #2003 ! Flux pairs: CHF2(82), CF2O2(848); O2(4), H(8); O2(4)+CHF2(82)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.587e+01 -3.681e-03 -2.557e-03 -1.414e-03 / CHEB/ 2.265e+01 3.245e-03 2.252e-03 1.244e-03 / CHEB/ 2.192e-01 2.948e-04 2.060e-04 1.151e-04 / CHEB/ 6.008e-02 -1.393e-04 -9.646e-05 -5.313e-05 / CHEB/ 1.408e-02 -1.354e-04 -9.412e-05 -5.214e-05 / CHEB/ 2.407e-03 -5.653e-05 -3.938e-05 -2.189e-05 /
31747. CF2O2(848) ⇔ O(9) + CF2O(49) PDepNetwork #2104
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.8+9.6+9.2+8.8
log10(k(10 bar)/[mole,m,s]) +10.8+10.5+9.9+9.4
Chebyshev(coeffs=[[9.50122,1.81754,-0.080428,-0.0182606],[-0.679624,-0.290991,-0.117192,-0.0181397],[-0.343825,-0.184213,-0.0603587,0.000911847],[-0.183803,-0.0772528,-0.00778099,0.0150748],[-0.100414,-0.0113825,0.0178883,0.0164216],[-0.0547452,0.0139994,0.0211565,0.010387]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = 25.63
G298 (kcal/mol) = -50.36
! PDep reaction: PDepNetwork #2104 ! Flux pairs: CF2O2(848), O(9); CF2O2(848), CF2O(49); CF2O2(848)(+M)=O(9)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.501e+00 1.818e+00 -8.043e-02 -1.826e-02 / CHEB/ -6.796e-01 -2.910e-01 -1.172e-01 -1.814e-02 / CHEB/ -3.438e-01 -1.842e-01 -6.036e-02 9.118e-04 / CHEB/ -1.838e-01 -7.725e-02 -7.781e-03 1.507e-02 / CHEB/ -1.004e-01 -1.138e-02 1.789e-02 1.642e-02 / CHEB/ -5.475e-02 1.400e-02 2.116e-02 1.039e-02 /
11407. CF2O(49) + CH2CO(28) ⇔ S(2391) + C2H(22) PDepNetwork #849
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -81.8-38.3-23.4-15.8
log10(k(10 bar)/[mole,m,s]) -81.8-38.3-23.4-15.8
Chebyshev(coeffs=[[-69.6173,-0.00014268,-9.92973e-05,-5.51186e-05],[63.7862,-0.000226304,-0.000157491,-8.74167e-05],[0.468937,-0.000130277,-9.06555e-05,-5.03123e-05],[0.162376,-6.49571e-05,-4.51957e-05,-2.50775e-05],[0.057115,-3.65426e-05,-2.54235e-05,-1.41048e-05],[0.0195143,-2.17432e-05,-1.51269e-05,-8.39192e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 193.76
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = 192.81
! PDep reaction: PDepNetwork #849 ! Flux pairs: CH2CO(28), C2H(22); CF2O(49), S(2391); CF2O(49)+CH2CO(28)(+M)=S(2391)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.962e+01 -1.427e-04 -9.930e-05 -5.512e-05 / CHEB/ 6.379e+01 -2.263e-04 -1.575e-04 -8.742e-05 / CHEB/ 4.689e-01 -1.303e-04 -9.066e-05 -5.031e-05 / CHEB/ 1.624e-01 -6.496e-05 -4.520e-05 -2.508e-05 / CHEB/ 5.711e-02 -3.654e-05 -2.542e-05 -1.410e-05 / CHEB/ 1.951e-02 -2.174e-05 -1.513e-05 -8.392e-06 /
20652. CF2O(49) + CH3CHO(36) ⇔ S(2391) + C2H3(29) PDepNetwork #1430
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -64.1-29.2-17.7-12.1
log10(k(10 bar)/[mole,m,s]) -64.1-29.2-17.7-12.1
Chebyshev(coeffs=[[-53.4967,-0.00030684,-0.000213468,-0.000118425],[50.9728,-0.000256012,-0.000178057,-9.87332e-05],[-0.0600999,0.000100034,6.96115e-05,3.86341e-05],[-0.085839,0.000259797,0.000180702,0.000100211],[-0.0426298,0.000187552,0.00013042,7.2298e-05],[-0.0116166,2.27399e-05,1.57917e-05,8.7347e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 5.07
G298 (kcal/mol) = 155.48
! PDep reaction: PDepNetwork #1430 ! Flux pairs: CH3CHO(36), C2H3(29); CF2O(49), S(2391); CF2O(49)+CH3CHO(36)(+M)=S(2391)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.350e+01 -3.068e-04 -2.135e-04 -1.184e-04 / CHEB/ 5.097e+01 -2.560e-04 -1.781e-04 -9.873e-05 / CHEB/ -6.010e-02 1.000e-04 6.961e-05 3.863e-05 / CHEB/ -8.584e-02 2.598e-04 1.807e-04 1.002e-04 / CHEB/ -4.263e-02 1.876e-04 1.304e-04 7.230e-05 / CHEB/ -1.162e-02 2.274e-05 1.579e-05 8.735e-06 /
29800. O2(4) + CHF2(82) ⇔ S(2391) PDepNetwork #2003
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+5.4+4.6+4.1
log10(k(10 bar)/[mole,m,s]) +6.4+6.0+5.4+4.9
Chebyshev(coeffs=[[11.4995,0.922294,-0.159329,0.00547322],[-1.11099,0.741983,0.0340166,-0.0266101],[-0.501038,0.193956,0.0586246,0.000837984],[-0.187994,0.024868,0.0192552,0.00621515],[-0.0476583,-0.0124061,0.000789779,0.00239483],[0.00243019,-0.0117413,-0.00290593,-3.7468e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -40.00
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = -29.25
! PDep reaction: PDepNetwork #2003 ! Flux pairs: O2(4), S(2391); CHF2(82), S(2391); O2(4)+CHF2(82)(+M)=S(2391)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.150e+01 9.223e-01 -1.593e-01 5.473e-03 / CHEB/ -1.111e+00 7.420e-01 3.402e-02 -2.661e-02 / CHEB/ -5.010e-01 1.940e-01 5.862e-02 8.380e-04 / CHEB/ -1.880e-01 2.487e-02 1.926e-02 6.215e-03 / CHEB/ -4.766e-02 -1.241e-02 7.898e-04 2.395e-03 / CHEB/ 2.430e-03 -1.174e-02 -2.906e-03 -3.747e-05 /
31692. HO2(13) + CF2(43) ⇔ S(2391) PDepNetwork #665
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.9-4.1-2.3-1.2
log10(k(10 bar)/[mole,m,s]) -7.9-3.1-1.3-0.2
Chebyshev(coeffs=[[-2.05333,1.98598,-0.00966218,-0.00527769],[7.11232,0.0136244,0.0093602,0.0050848],[0.27247,0.000326252,0.000250442,0.000160305],[0.102587,-0.000653473,-0.000449351,-0.000244458],[0.0638294,-0.000440694,-0.000305991,-0.000169201],[0.0421919,-0.000141391,-9.91136e-05,-5.56673e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -44.16
! PDep reaction: PDepNetwork #665 ! Flux pairs: HO2(13), S(2391); CF2(43), S(2391); HO2(13)+CF2(43)(+M)=S(2391)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.053e+00 1.986e+00 -9.662e-03 -5.278e-03 / CHEB/ 7.112e+00 1.362e-02 9.360e-03 5.085e-03 / CHEB/ 2.725e-01 3.263e-04 2.504e-04 1.603e-04 / CHEB/ 1.026e-01 -6.535e-04 -4.494e-04 -2.445e-04 / CHEB/ 6.383e-02 -4.407e-04 -3.060e-04 -1.692e-04 / CHEB/ 4.219e-02 -1.414e-04 -9.911e-05 -5.567e-05 /
31694. HO2(13) + CF2(43) ⇔ H(8) + CF2O2(848) PDepNetwork #665
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.8-8.0-3.2-0.6
log10(k(10 bar)/[mole,m,s]) -20.8-8.0-3.2-0.6
Chebyshev(coeffs=[[-12.5348,-0.00345266,-0.00239779,-0.00132635],[18.6338,0.00330848,0.00229597,0.00126848],[0.657909,0.000192817,0.000135291,7.61039e-05],[0.21028,-0.000174109,-0.000120751,-6.6644e-05],[0.0637814,-0.000124203,-8.63912e-05,-4.79113e-05],[0.0194863,-3.82413e-05,-2.66709e-05,-1.48568e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = 55.52
! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CF2O2(848); HO2(13), H(8); HO2(13)+CF2(43)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.253e+01 -3.453e-03 -2.398e-03 -1.326e-03 / CHEB/ 1.863e+01 3.308e-03 2.296e-03 1.268e-03 / CHEB/ 6.579e-01 1.928e-04 1.353e-04 7.610e-05 / CHEB/ 2.103e-01 -1.741e-04 -1.208e-04 -6.664e-05 / CHEB/ 6.378e-02 -1.242e-04 -8.639e-05 -4.791e-05 / CHEB/ 1.949e-02 -3.824e-05 -2.667e-05 -1.486e-05 /
31695. HO2(13) + CF2(43) ⇔ OH(2) + CF2O(49) PDepNetwork #665
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.8-2.1+0.2+1.6
log10(k(10 bar)/[mole,m,s]) -7.8-2.1+0.2+1.6
Chebyshev(coeffs=[[-0.538592,-0.0132907,-0.00916274,-0.00500686],[8.1411,0.0134485,0.00924452,0.00502668],[0.601172,0.000108494,9.99997e-05,7.78104e-05],[0.180153,-0.000698916,-0.000481574,-0.000262889],[0.0579511,-0.000401826,-0.000279471,-0.000154965],[0.0182307,-0.00010257,-7.22047e-05,-4.08297e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -93.04
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -91.11
! PDep reaction: PDepNetwork #665 ! Flux pairs: CF2(43), CF2O(49); HO2(13), OH(2); HO2(13)+CF2(43)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.386e-01 -1.329e-02 -9.163e-03 -5.007e-03 / CHEB/ 8.141e+00 1.345e-02 9.245e-03 5.027e-03 / CHEB/ 6.012e-01 1.085e-04 1.000e-04 7.781e-05 / CHEB/ 1.802e-01 -6.989e-04 -4.816e-04 -2.629e-04 / CHEB/ 5.795e-02 -4.018e-04 -2.795e-04 -1.550e-04 / CHEB/ 1.823e-02 -1.026e-04 -7.220e-05 -4.083e-05 /
31704. CF2O2(848) + HCO(17) ⇔ CO(15) + S(2391) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=-9.63322e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C""")
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -90.26
! Template reaction: CO_Disproportionation ! Flux pairs: CF2O2(848), S(2391); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_N-6R!H->C_4BrCClHINOPSSi->C CF2O2(848)+HCO(17)=CO(15)+S(2391) 2.000000e+12 -0.000 0.000
31707. CF2O2(848) + CH3CO(34) ⇔ S(2391) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -63.75
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+CH3CO(34)=S(2391)+CH2CO(28) 3.000000e+13 -0.000 0.000
31708. CF2O2(848) + CH2CHO(35) ⇔ S(2391) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -69.88
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CF2O2(848)+CH2CHO(35)=S(2391)+CH2CO(28) 9.661000e+09 0.617 0.000
31721. CF2O2(848) + S(140) ⇔ S(2391) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.92
S298 (cal/mol*K) = -13.92
G298 (kcal/mol) = -61.77
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+S(140)=S(2391)+2-BTP(1) 3.000000e+13 -0.000 0.000
31730. HO2(13) + CF2O2(848) ⇔ O2(4) + S(2391) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.9+6.5+6.9
Arrhenius(A=(6.58253e-05,'m^3/(mol*s)'), n=3.36368, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C""")
H298 (kcal/mol) = -58.85
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -56.98
! Template reaction: H_Abstraction ! Flux pairs: CF2O2(848), S(2391); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_N-7R!H-u0_N-5R!H->C HO2(13)+CF2O2(848)=O2(4)+S(2391) 6.582530e+01 3.364 0.000
31735. CF2O2(848) + S(641) ⇔ S(2391) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.3
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(1.7126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -65.95
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -64.28
! Template reaction: Disproportionation ! Flux pairs: CF2O2(848), S(2391); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CF2O2(848)+S(641)=S(2391)+CF3CCH(84) 2.000000e+12 0.000 0.409
31736. CF2O2(848) + S(127) ⇔ S(2391) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.49
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -64.66
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CF2O2(848), S(2391); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF2O2(848)+S(127)=S(2391)+CF3CCH(84) 4.000000e+13 -0.000 0.000
31754. S(2391) ⇔ H(8) + CF2O2(848) PDepNetwork #2105
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.8-12.3-4.5-0.6
log10(k(10 bar)/[mole,m,s]) -34.8-11.3-3.5+0.4
Chebyshev(coeffs=[[-32.6875,1.99634,-0.00254366,-0.00140696],[34.4687,0.00326158,0.00226308,0.00124998],[-0.0734978,0.000256138,0.000179188,0.000100314],[-0.0387201,-0.00014489,-0.000100405,-5.5339e-05],[0.00712908,-0.000131997,-9.1764e-05,-5.08466e-05],[0.0198114,-5.38289e-05,-3.74979e-05,-2.08474e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 108.01
S298 (cal/mol*K) = 27.97
G298 (kcal/mol) = 99.68
! PDep reaction: PDepNetwork #2105 ! Flux pairs: S(2391), H(8); S(2391), CF2O2(848); S(2391)(+M)=H(8)+CF2O2(848)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.269e+01 1.996e+00 -2.544e-03 -1.407e-03 / CHEB/ 3.447e+01 3.262e-03 2.263e-03 1.250e-03 / CHEB/ -7.350e-02 2.561e-04 1.792e-04 1.003e-04 / CHEB/ -3.872e-02 -1.449e-04 -1.004e-04 -5.534e-05 / CHEB/ 7.129e-03 -1.320e-04 -9.176e-05 -5.085e-05 / CHEB/ 1.981e-02 -5.383e-05 -3.750e-05 -2.085e-05 /
31755. S(2391) ⇔ OH(2) + CF2O(49) PDepNetwork #2105
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.6+3.0+5.0+5.9
log10(k(10 bar)/[mole,m,s]) -4.4+3.6+5.8+6.8
Chebyshev(coeffs=[[-4.10135,0.792988,-0.0757763,-0.010129],[11.1889,0.881206,0.012587,-0.0192704],[-0.529044,0.26789,0.042196,0.00693548],[-0.193289,0.0341798,0.0109077,0.0101445],[-0.0356653,-0.0161134,-0.00485393,0.00373588],[0.0167228,-0.0152854,-0.00538267,0.000149388]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -37.52
S298 (cal/mol*K) = 31.65
G298 (kcal/mol) = -46.95
! PDep reaction: PDepNetwork #2105 ! Flux pairs: S(2391), OH(2); S(2391), CF2O(49); S(2391)(+M)=OH(2)+CF2O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.101e+00 7.930e-01 -7.578e-02 -1.013e-02 / CHEB/ 1.119e+01 8.812e-01 1.259e-02 -1.927e-02 / CHEB/ -5.290e-01 2.679e-01 4.220e-02 6.935e-03 / CHEB/ -1.933e-01 3.418e-02 1.091e-02 1.014e-02 / CHEB/ -3.567e-02 -1.611e-02 -4.854e-03 3.736e-03 / CHEB/ 1.672e-02 -1.529e-02 -5.383e-03 1.494e-04 /
22555. O2(4) + S(4420) ⇔ S(6375) PDepNetwork #1538
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+4.0+3.7+3.6
log10(k(10 bar)/[mole,m,s]) +3.0+3.6+3.6+3.5
Chebyshev(coeffs=[[9.42517,-1.10144,-0.150054,0.0208532],[0.383234,0.919471,0.023542,-0.0427235],[-0.297066,0.209594,0.0918852,-0.00652511],[-0.101828,-0.00578237,0.0300718,0.0149312],[0.0197999,-0.0135837,-0.00178412,0.00720781],[0.0265453,-0.00700559,-0.00089989,0.00103728]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -16.87
! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(6375); S(4420), S(6375); O2(4)+S(4420)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.425e+00 -1.101e+00 -1.501e-01 2.085e-02 / CHEB/ 3.832e-01 9.195e-01 2.354e-02 -4.272e-02 / CHEB/ -2.971e-01 2.096e-01 9.189e-02 -6.525e-03 / CHEB/ -1.018e-01 -5.782e-03 3.007e-02 1.493e-02 / CHEB/ 1.980e-02 -1.358e-02 -1.784e-03 7.208e-03 / CHEB/ 2.655e-02 -7.006e-03 -8.999e-04 1.037e-03 / DUPLICATE
22583. O2(4) + S(4420) ⇔ S(6375) PDepNetwork #1537
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+3.6+2.9+2.1
log10(k(10 bar)/[mole,m,s]) +3.0+3.6+3.2+2.6
Chebyshev(coeffs=[[8.75226,-0.314601,-0.3365,0.0221633],[-0.28673,1.40938,0.023961,-0.0536123],[-0.651998,0.371691,0.109454,0.00278642],[-0.338411,0.0932848,0.0494474,0.00865882],[-0.155331,0.068897,0.0146602,-0.000844331],[-0.0849013,0.0426626,0.00844278,-0.00196667]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -29.45
S298 (cal/mol*K) = -42.20
G298 (kcal/mol) = -16.87
! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(6375); S(4420), S(6375); O2(4)+S(4420)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.752e+00 -3.146e-01 -3.365e-01 2.216e-02 / CHEB/ -2.867e-01 1.409e+00 2.396e-02 -5.361e-02 / CHEB/ -6.520e-01 3.717e-01 1.095e-01 2.786e-03 / CHEB/ -3.384e-01 9.328e-02 4.945e-02 8.659e-03 / CHEB/ -1.553e-01 6.890e-02 1.466e-02 -8.443e-04 / CHEB/ -8.490e-02 4.266e-02 8.443e-03 -1.967e-03 / DUPLICATE
31833. S(6375) ⇔ S(5883) PDepNetwork #2120
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+8.2+8.5+8.0
log10(k(10 bar)/[mole,m,s]) +5.2+8.4+9.0+8.8
Chebyshev(coeffs=[[5.11086,0.572269,-0.102476,0.012603],[3.52731,0.882935,-0.104678,-0.000344696],[-0.614713,0.456717,0.0170258,-0.0156485],[-0.411039,0.19343,0.044692,-0.00590395],[-0.255765,0.0897943,0.0233549,0.00264707],[-0.15123,0.0448874,0.0069722,0.00248278]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.49
S298 (cal/mol*K) = 3.65
G298 (kcal/mol) = -1.57
! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), S(5883); S(6375)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.111e+00 5.723e-01 -1.025e-01 1.260e-02 / CHEB/ 3.527e+00 8.829e-01 -1.047e-01 -3.447e-04 / CHEB/ -6.147e-01 4.567e-01 1.703e-02 -1.565e-02 / CHEB/ -4.110e-01 1.934e-01 4.469e-02 -5.904e-03 / CHEB/ -2.558e-01 8.979e-02 2.335e-02 2.647e-03 / CHEB/ -1.512e-01 4.489e-02 6.972e-03 2.483e-03 /
31842. S(1914) ⇔ S(1900) PDepNetwork #2121
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.3+9.8+9.5+9.0
log10(k(10 bar)/[mole,m,s]) +10.0+10.7+10.5+10.1
Chebyshev(coeffs=[[8.83849,1.67577,-0.175293,-0.0306949],[0.553546,0.550664,0.0962027,0.00383936],[-0.486577,0.140128,0.00211325,0.0174348],[-0.286693,0.0918148,-0.0146409,0.00348966],[-0.146193,0.052951,-0.0171786,-0.00338515],[-0.0761395,0.0338249,-0.010397,-0.00516944]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = -73.48
! PDep reaction: PDepNetwork #2121 ! Flux pairs: S(1914), S(1900); S(1914)(+M)=S(1900)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.838e+00 1.676e+00 -1.753e-01 -3.069e-02 / CHEB/ 5.535e-01 5.507e-01 9.620e-02 3.839e-03 / CHEB/ -4.866e-01 1.401e-01 2.113e-03 1.743e-02 / CHEB/ -2.867e-01 9.181e-02 -1.464e-02 3.490e-03 / CHEB/ -1.462e-01 5.295e-02 -1.718e-02 -3.385e-03 / CHEB/ -7.614e-02 3.382e-02 -1.040e-02 -5.169e-03 /
31883. S(6375) ⇔ CF2O2(848) + C2H3(29) PDepNetwork #2120
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.5-12.5-4.9-1.5
log10(k(10 bar)/[mole,m,s]) -35.5-11.5-3.9-0.5
Chebyshev(coeffs=[[-33.477,1.99046,-0.00661921,-0.00365809],[34.6693,0.00577266,0.00400032,0.00220485],[-0.315749,-0.00202926,-0.0014026,-0.00076974],[-0.233179,0.000992466,0.000686846,0.000377735],[-0.183492,0.00152076,0.00105509,0.000582665],[-0.106137,0.000950574,0.000659246,0.000363836]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 111.34
S298 (cal/mol*K) = 50.78
G298 (kcal/mol) = 96.21
! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), CF2O2(848); S(6375), C2H3(29); S(6375)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.348e+01 1.990e+00 -6.619e-03 -3.658e-03 / CHEB/ 3.467e+01 5.773e-03 4.000e-03 2.205e-03 / CHEB/ -3.157e-01 -2.029e-03 -1.403e-03 -7.697e-04 / CHEB/ -2.332e-01 9.925e-04 6.868e-04 3.777e-04 / CHEB/ -1.835e-01 1.521e-03 1.055e-03 5.827e-04 / CHEB/ -1.061e-01 9.506e-04 6.592e-04 3.638e-04 /
31897. S(1914) ⇔ CF3(45) + S(641) PDepNetwork #2121
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.7+1.3+4.2+5.2
log10(k(10 bar)/[mole,m,s]) -7.7+1.6+4.7+5.9
Chebyshev(coeffs=[[-6.08079,0.473578,-0.0841231,-0.0218355],[11.7127,0.788561,-0.0665782,-0.00682573],[0.431148,0.376286,-0.0123993,-0.00379759],[-0.254513,0.143102,0.0120699,-0.0019653],[-0.238732,0.0505359,0.0161347,-0.00351932],[-0.157831,0.0150569,0.0202028,-0.00263628]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 25.51
S298 (cal/mol*K) = 20.45
G298 (kcal/mol) = 19.42
! PDep reaction: PDepNetwork #2121 ! Flux pairs: S(1914), CF3(45); S(1914), S(641); S(1914)(+M)=CF3(45)+S(641)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.081e+00 4.736e-01 -8.412e-02 -2.184e-02 / CHEB/ 1.171e+01 7.886e-01 -6.658e-02 -6.826e-03 / CHEB/ 4.311e-01 3.763e-01 -1.240e-02 -3.798e-03 / CHEB/ -2.545e-01 1.431e-01 1.207e-02 -1.965e-03 / CHEB/ -2.387e-01 5.054e-02 1.613e-02 -3.519e-03 / CHEB/ -1.578e-01 1.506e-02 2.020e-02 -2.636e-03 /
31920. CH3CHO(36) + CH3CHO(36) ⇔ C2H3(29) + S(257) PDepNetwork #413
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -59.5-26.9-16.0-10.7
log10(k(10 bar)/[mole,m,s]) -59.5-26.9-16.0-10.7
Chebyshev(coeffs=[[-49.0549,-0.000689933,-0.000479642,-0.000265773],[47.5361,-0.000808965,-0.000562177,-0.000311309],[0.0820798,-6.95153e-05,-4.80993e-05,-2.64437e-05],[-0.0704535,0.000419777,0.000291903,0.000161813],[-0.0681162,0.00046655,0.000324222,0.00017954],[-0.039887,0.000234909,0.000163086,9.01633e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 145.29
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = 144.15
! PDep reaction: PDepNetwork #413 ! Flux pairs: CH3CHO(36), S(257); CH3CHO(36), C2H3(29); CH3CHO(36)+CH3CHO(36)(+M)=C2H3(29)+S(257)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.905e+01 -6.899e-04 -4.796e-04 -2.658e-04 / CHEB/ 4.754e+01 -8.090e-04 -5.622e-04 -3.113e-04 / CHEB/ 8.208e-02 -6.952e-05 -4.810e-05 -2.644e-05 / CHEB/ -7.045e-02 4.198e-04 2.919e-04 1.618e-04 / CHEB/ -6.812e-02 4.665e-04 3.242e-04 1.795e-04 / CHEB/ -3.989e-02 2.349e-04 1.631e-04 9.016e-05 /
30573. CF2(43) + CH2Br(969) ⇔ BR(90) + CH2CF2(57) PDepNetwork #797
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+5.6+6.1+6.4
log10(k(10 bar)/[mole,m,s]) +4.5+5.6+6.1+6.4
Chebyshev(coeffs=[[10.8375,-0.00953069,-0.00659289,-0.00362315],[1.41257,-0.00656667,-0.00451953,-0.00246262],[0.243681,-0.00207963,-0.00142779,-0.000774731],[0.0526417,0.00175687,0.00121383,0.000665694],[0.00310802,0.00244535,0.00168292,0.000916903],[-0.00815673,0.00143234,0.000982247,0.000531925]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -50.21
S298 (cal/mol*K) = -15.78
G298 (kcal/mol) = -45.50
! PDep reaction: PDepNetwork #797 ! Flux pairs: CF2(43), CH2CF2(57); CH2Br(969), BR(90); CF2(43)+CH2Br(969)(+M)=BR(90)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.084e+01 -9.531e-03 -6.593e-03 -3.623e-03 / CHEB/ 1.413e+00 -6.567e-03 -4.520e-03 -2.463e-03 / CHEB/ 2.437e-01 -2.080e-03 -1.428e-03 -7.747e-04 / CHEB/ 5.264e-02 1.757e-03 1.214e-03 6.657e-04 / CHEB/ 3.108e-03 2.445e-03 1.683e-03 9.169e-04 / CHEB/ -8.157e-03 1.432e-03 9.822e-04 5.319e-04 /
32154. CH2CF2(57) ⇔ CF2(43) + CH2(S)(25) PDepNetwork #2122
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.0-16.3-7.2-3.1
log10(k(10 bar)/[mole,m,s]) -45.1-15.4-6.3-2.1
Chebyshev(coeffs=[[-42.7929,1.91462,-0.0563886,-0.0285729],[43.4655,0.0196794,0.0130577,0.00667014],[-0.87822,0.0411606,0.0263003,0.0124977],[-0.331988,0.00739949,0.00491031,0.0025107],[-0.146786,0.000329311,0.000484636,0.000494002],[-0.0641101,-0.000186824,-4.32115e-05,5.30077e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 139.82
S298 (cal/mol*K) = 39.48
G298 (kcal/mol) = 128.06
! PDep reaction: PDepNetwork #2122 ! Flux pairs: CH2CF2(57), CF2(43); CH2CF2(57), CH2(S)(25); CH2CF2(57)(+M)=CF2(43)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.279e+01 1.915e+00 -5.639e-02 -2.857e-02 / CHEB/ 4.347e+01 1.968e-02 1.306e-02 6.670e-03 / CHEB/ -8.782e-01 4.116e-02 2.630e-02 1.250e-02 / CHEB/ -3.320e-01 7.399e-03 4.910e-03 2.511e-03 / CHEB/ -1.468e-01 3.293e-04 4.846e-04 4.940e-04 / CHEB/ -6.411e-02 -1.868e-04 -4.321e-05 5.301e-05 /
32183. CH2CF2(57) + 2-BTP(1) ⇔ CH2CF2(57) + S(164) PDepNetwork #2162
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.3-6.1-1.3+1.2
log10(k(10 bar)/[mole,m,s]) -20.3-6.1-1.3+1.2
Chebyshev(coeffs=[[-12.2167,-0.0198483,-0.0136558,-0.00743644],[20.6478,0.0147211,0.0100633,0.00542032],[0.192146,0.000526634,0.00039577,0.000246264],[0.0362331,0.000179657,0.000125433,7.00145e-05],[0.0055234,7.0679e-05,4.94344e-05,2.76645e-05],[-0.00197502,4.64032e-05,3.22752e-05,1.78984e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2162 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.222e+01 -1.985e-02 -1.366e-02 -7.436e-03 / CHEB/ 2.065e+01 1.472e-02 1.006e-02 5.420e-03 / CHEB/ 1.921e-01 5.266e-04 3.958e-04 2.463e-04 / CHEB/ 3.623e-02 1.797e-04 1.254e-04 7.001e-05 / CHEB/ 5.523e-03 7.068e-05 4.943e-05 2.766e-05 / CHEB/ -1.975e-03 4.640e-05 3.228e-05 1.790e-05 / DUPLICATE
32227. CH2CF2(57) + 2-BTP(1) ⇔ CH2CF2(57) + S(164) PDepNetwork #2161
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.3-6.2-1.3+1.2
log10(k(10 bar)/[mole,m,s]) -20.3-6.2-1.3+1.2
Chebyshev(coeffs=[[-12.2838,-0.018174,-0.012518,-0.00682992],[20.6898,0.0127543,0.00873132,0.00471446],[0.208853,0.000538011,0.000394554,0.000237299],[0.0484089,4.74903e-05,3.48511e-05,2.09997e-05],[0.0118116,4.90514e-05,3.40941e-05,1.88873e-05],[0.00083809,5.22195e-05,3.6175e-05,1.99278e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2161 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.228e+01 -1.817e-02 -1.252e-02 -6.830e-03 / CHEB/ 2.069e+01 1.275e-02 8.731e-03 4.714e-03 / CHEB/ 2.089e-01 5.380e-04 3.946e-04 2.373e-04 / CHEB/ 4.841e-02 4.749e-05 3.485e-05 2.100e-05 / CHEB/ 1.181e-02 4.905e-05 3.409e-05 1.889e-05 / CHEB/ 8.381e-04 5.222e-05 3.618e-05 1.993e-05 / DUPLICATE
32269. CH2CF2(57) + 2-BTP(1) ⇔ CH2CF2(57) + S(164) PDepNetwork #2160
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-6.8-1.8+0.8
log10(k(10 bar)/[mole,m,s]) -21.5-6.8-1.8+0.8
Chebyshev(coeffs=[[-13.3072,-0.0227361,-0.0156265,-0.00849488],[21.3568,0.0148671,0.0101356,0.00543385],[0.283953,0.000544817,0.000409455,0.000254764],[0.0647345,0.000409832,0.000282968,0.000155042],[0.0142045,0.000222744,0.000154488,8.52682e-05],[0.000736449,0.000122452,8.49679e-05,4.69338e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2160 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.331e+01 -2.274e-02 -1.563e-02 -8.495e-03 / CHEB/ 2.136e+01 1.487e-02 1.014e-02 5.434e-03 / CHEB/ 2.840e-01 5.448e-04 4.095e-04 2.548e-04 / CHEB/ 6.473e-02 4.098e-04 2.830e-04 1.550e-04 / CHEB/ 1.420e-02 2.227e-04 1.545e-04 8.527e-05 / CHEB/ 7.364e-04 1.225e-04 8.497e-05 4.693e-05 / DUPLICATE
32309. CH2CF2(57) + 2-BTP(1) ⇔ CH2CF2(57) + S(164) PDepNetwork #2159
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.7-6.4-1.3+1.3
log10(k(10 bar)/[mole,m,s]) -20.7-6.4-1.3+1.3
Chebyshev(coeffs=[[-12.4202,-0.0242243,-0.0166363,-0.00903181],[20.7842,0.0156227,0.0106352,0.00568721],[0.423876,0.000484476,0.000371545,0.000237409],[0.113033,0.000363471,0.000250699,0.000137131],[0.0335653,0.000193717,0.000134304,7.40808e-05],[0.00920117,0.000106859,7.41001e-05,4.08871e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2159 ! Flux pairs: 2-BTP(1), S(164); CH2CF2(57), CH2CF2(57); CH2CF2(57)+2-BTP(1)(+M)=CH2CF2(57)+S(164)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.242e+01 -2.422e-02 -1.664e-02 -9.032e-03 / CHEB/ 2.078e+01 1.562e-02 1.064e-02 5.687e-03 / CHEB/ 4.239e-01 4.845e-04 3.715e-04 2.374e-04 / CHEB/ 1.130e-01 3.635e-04 2.507e-04 1.371e-04 / CHEB/ 3.357e-02 1.937e-04 1.343e-04 7.408e-05 / CHEB/ 9.201e-03 1.069e-04 7.410e-05 4.089e-05 / DUPLICATE
32508. CH2CF2(57) + CF3CCH(84) ⇔ CH2(T)(18) + S(2612) PDepNetwork #2171
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.8-17.4-8.3-3.9
log10(k(10 bar)/[mole,m,s]) -44.8-17.4-8.3-3.9
Chebyshev(coeffs=[[-35.1387,-0.0189542,-0.0130457,-0.00710892],[39.9918,0.0144655,0.00990145,0.00534503],[-0.0503311,0.00128758,0.000917532,0.000528781],[-0.0758916,0.000581111,0.000404184,0.000224155],[-0.0491437,0.000184323,0.000129027,7.23043e-05],[-0.0284881,2.97703e-05,2.12406e-05,1.22676e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 124.23
S298 (cal/mol*K) = 9.91
G298 (kcal/mol) = 121.28
! PDep reaction: PDepNetwork #2171 ! Flux pairs: CF3CCH(84), S(2612); CH2CF2(57), CH2(T)(18); CH2CF2(57)+CF3CCH(84)(+M)=CH2(T)(18)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.514e+01 -1.895e-02 -1.305e-02 -7.109e-03 / CHEB/ 3.999e+01 1.447e-02 9.901e-03 5.345e-03 / CHEB/ -5.033e-02 1.288e-03 9.175e-04 5.288e-04 / CHEB/ -7.589e-02 5.811e-04 4.042e-04 2.242e-04 / CHEB/ -4.914e-02 1.843e-04 1.290e-04 7.230e-05 / CHEB/ -2.849e-02 2.977e-05 2.124e-05 1.227e-05 /
32535. O2(157) + CH2CF2(57) ⇔ O2(4) + CH2CF2(57) PDepNetwork #2170
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.5+3.0+4.2+4.7
log10(k(10 bar)/[mole,m,s]) -0.5+3.0+4.2+4.7
Chebyshev(coeffs=[[5.91068,-0.00747139,-0.00516669,-0.00283786],[5.18722,0.00396532,0.00272134,0.00147565],[-0.0413666,-0.000949387,-0.000649061,-0.000349656],[-0.0134065,-0.000212528,-0.000147685,-8.17698e-05],[-0.0121471,7.92792e-06,5.13267e-06,2.49895e-06],[-0.0100534,6.26219e-05,4.35132e-05,2.40905e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2170 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.911e+00 -7.471e-03 -5.167e-03 -2.838e-03 / CHEB/ 5.187e+00 3.965e-03 2.721e-03 1.476e-03 / CHEB/ -4.137e-02 -9.494e-04 -6.491e-04 -3.497e-04 / CHEB/ -1.341e-02 -2.125e-04 -1.477e-04 -8.177e-05 / CHEB/ -1.215e-02 7.928e-06 5.133e-06 2.499e-06 / CHEB/ -1.005e-02 6.262e-05 4.351e-05 2.409e-05 / DUPLICATE
32584. O2(157) + CH2CF2(57) ⇔ CF2O2(848) + CH2(T)(18) PDepNetwork #2169
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.7-15.9-7.1-2.8
log10(k(10 bar)/[mole,m,s]) -41.7-15.9-7.1-2.8
Chebyshev(coeffs=[[-31.9973,-0.000876315,-0.00060925,-0.000337622],[37.575,-0.00138086,-0.000959867,-0.000531768],[0.282388,-0.000773598,-0.000537521,-0.000297583],[0.00956821,-0.000298761,-0.000207411,-0.000114664],[-0.0196921,-4.21515e-05,-2.91261e-05,-1.59763e-05],[-0.0146718,5.09108e-05,3.5452e-05,1.96979e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 111.62
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = 108.92
! PDep reaction: PDepNetwork #2169 ! Flux pairs: CH2CF2(57), CF2O2(848); O2(157), CH2(T)(18); O2(157)+CH2CF2(57)(+M)=CF2O2(848)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.200e+01 -8.763e-04 -6.092e-04 -3.376e-04 / CHEB/ 3.758e+01 -1.381e-03 -9.599e-04 -5.318e-04 / CHEB/ 2.824e-01 -7.736e-04 -5.375e-04 -2.976e-04 / CHEB/ 9.568e-03 -2.988e-04 -2.074e-04 -1.147e-04 / CHEB/ -1.969e-02 -4.215e-05 -2.913e-05 -1.598e-05 / CHEB/ -1.467e-02 5.091e-05 3.545e-05 1.970e-05 /
32585. O2(157) + CH2CF2(57) ⇔ O2(4) + CH2CF2(57) PDepNetwork #2169
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+6.0+6.2+6.4
log10(k(10 bar)/[mole,m,s]) +5.6+6.0+6.2+6.4
Chebyshev(coeffs=[[11.7965,-0.00801427,-0.00555786,-0.00306715],[0.496856,0.00126495,0.000874289,0.000479778],[0.128996,0.000614647,0.000425268,0.000233783],[0.0214906,0.000405693,0.00028061,0.000154182],[0.00424444,0.000143242,9.91875e-05,5.45995e-05],[0.000800125,4.13858e-05,2.87576e-05,1.5922e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2169 ! Flux pairs: CH2CF2(57), CH2CF2(57); O2(157), O2(4); O2(157)+CH2CF2(57)(+M)=O2(4)+CH2CF2(57)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.180e+01 -8.014e-03 -5.558e-03 -3.067e-03 / CHEB/ 4.969e-01 1.265e-03 8.743e-04 4.798e-04 / CHEB/ 1.290e-01 6.146e-04 4.253e-04 2.338e-04 / CHEB/ 2.149e-02 4.057e-04 2.806e-04 1.542e-04 / CHEB/ 4.244e-03 1.432e-04 9.919e-05 5.460e-05 / CHEB/ 8.001e-04 4.139e-05 2.876e-05 1.592e-05 / DUPLICATE
33637. HO2(13) + CH2CF2(57) ⇔ CF2(43) + CH3O2(428) PDepNetwork #2124
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.4-16.7-9.7-6.0
log10(k(10 bar)/[mole,m,s]) -36.4-16.7-9.7-6.0
Chebyshev(coeffs=[[-27.3184,-0.000166869,-0.000116142,-6.44778e-05],[28.8284,-2.56211e-05,-1.78265e-05,-9.89127e-06],[0.527085,-2.54112e-05,-1.76814e-05,-9.81162e-06],[0.174476,-4.37324e-05,-3.04332e-05,-1.68911e-05],[0.0640269,-3.73164e-05,-2.59684e-05,-1.44131e-05],[0.0241737,-2.15025e-05,-1.4963e-05,-8.30432e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 36.73
! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), CH3O2(428); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.732e+01 -1.669e-04 -1.161e-04 -6.448e-05 / CHEB/ 2.883e+01 -2.562e-05 -1.783e-05 -9.891e-06 / CHEB/ 5.271e-01 -2.541e-05 -1.768e-05 -9.812e-06 / CHEB/ 1.745e-01 -4.373e-05 -3.043e-05 -1.689e-05 / CHEB/ 6.403e-02 -3.732e-05 -2.597e-05 -1.441e-05 / CHEB/ 2.417e-02 -2.150e-05 -1.496e-05 -8.304e-06 / DUPLICATE
33638. HO2(13) + CH2CF2(57) ⇔ S(2391) + CH2(S)(25) PDepNetwork #2124
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.7-13.7-7.3-4.0
log10(k(10 bar)/[mole,m,s]) -32.7-13.7-7.3-4.0
Chebyshev(coeffs=[[-24.0438,-0.000206077,-0.000143425,-7.96193e-05],[27.7953,-6.49441e-05,-4.51856e-05,-2.5071e-05],[0.199622,-4.76378e-05,-3.31427e-05,-1.83874e-05],[0.0524601,-6.26817e-05,-4.36144e-05,-2.42019e-05],[0.0171524,-5.27113e-05,-3.6677e-05,-2.03523e-05],[0.00559839,-3.16426e-05,-2.20159e-05,-1.22156e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 84.30
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = 83.90
! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), S(2391); HO2(13), CH2(S)(25); HO2(13)+CH2CF2(57)(+M)=S(2391)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.404e+01 -2.061e-04 -1.434e-04 -7.962e-05 / CHEB/ 2.780e+01 -6.494e-05 -4.519e-05 -2.507e-05 / CHEB/ 1.996e-01 -4.764e-05 -3.314e-05 -1.839e-05 / CHEB/ 5.246e-02 -6.268e-05 -4.361e-05 -2.420e-05 / CHEB/ 1.715e-02 -5.271e-05 -3.668e-05 -2.035e-05 / CHEB/ 5.598e-03 -3.164e-05 -2.202e-05 -1.222e-05 / DUPLICATE
33639. HO2(13) + CH2CF2(57) ⇔ CF2O2(848) + CH3(19) PDepNetwork #2124
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-10.9-5.2-2.3
log10(k(10 bar)/[mole,m,s]) -27.6-10.9-5.2-2.3
Chebyshev(coeffs=[[-19.1706,-0.000376311,-0.000261879,-0.000145353],[24.3306,-3.94201e-05,-2.74003e-05,-1.51785e-05],[0.265596,-4.09133e-05,-2.84459e-05,-1.57647e-05],[0.0624768,-8.91168e-05,-6.19923e-05,-3.43854e-05],[0.0192952,-7.78433e-05,-5.4151e-05,-3.00369e-05],[0.00645939,-4.36446e-05,-3.03579e-05,-1.68363e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = 71.81
! PDep reaction: PDepNetwork #2124 ! Flux pairs: CH2CF2(57), CF2O2(848); HO2(13), CH3(19); HO2(13)+CH2CF2(57)(+M)=CF2O2(848)+CH3(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.917e+01 -3.763e-04 -2.619e-04 -1.454e-04 / CHEB/ 2.433e+01 -3.942e-05 -2.740e-05 -1.518e-05 / CHEB/ 2.656e-01 -4.091e-05 -2.845e-05 -1.576e-05 / CHEB/ 6.248e-02 -8.912e-05 -6.199e-05 -3.439e-05 / CHEB/ 1.930e-02 -7.784e-05 -5.415e-05 -3.004e-05 / CHEB/ 6.459e-03 -4.364e-05 -3.036e-05 -1.684e-05 /
34279. BR(90) + CHF2(82) ⇔ HBR(92) + CF2(43) PDepNetwork #2006
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.1+6.9+6.6+6.3
log10(k(10 bar)/[mole,m,s]) +6.7+6.7+6.5+6.3
Chebyshev(coeffs=[[12.6667,-0.483856,-0.211504,-0.0350939],[-0.197534,0.422275,0.158298,0.0045582],[-0.201168,0.0632567,0.0454327,0.0196404],[-0.100109,-0.0051967,0.00272607,0.00584693],[-0.0438183,-0.011132,-0.00463033,-4.62282e-05],[-0.0174491,-0.00573943,-0.00317376,-0.000979898]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.71
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -23.31
! PDep reaction: PDepNetwork #2006 ! Flux pairs: CHF2(82), CF2(43); BR(90), HBR(92); BR(90)+CHF2(82)(+M)=HBR(92)+CF2(43)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.267e+01 -4.839e-01 -2.115e-01 -3.509e-02 / CHEB/ -1.975e-01 4.223e-01 1.583e-01 4.558e-03 / CHEB/ -2.012e-01 6.326e-02 4.543e-02 1.964e-02 / CHEB/ -1.001e-01 -5.197e-03 2.726e-03 5.847e-03 / CHEB/ -4.382e-02 -1.113e-02 -4.630e-03 -4.623e-05 / CHEB/ -1.745e-02 -5.739e-03 -3.174e-03 -9.799e-04 /
34280. BR(90) + CHF2(82) ⇔ H(8) + CF2BR(96) PDepNetwork #2006
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.6-1.1+1.6+3.0
log10(k(10 bar)/[mole,m,s]) -8.6-1.1+1.6+3.0
Chebyshev(coeffs=[[-1.38348,-0.00353415,-0.00245374,-0.0013567],[10.8819,0.00328277,0.00227763,0.00125788],[0.252821,0.000363011,0.000253208,0.000141075],[0.0560164,-0.000108616,-7.50829e-05,-4.1213e-05],[0.011952,-0.000102304,-7.10507e-05,-3.93047e-05],[0.00224012,-3.69385e-05,-2.57302e-05,-1.43034e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 30.86
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = 32.10
! PDep reaction: PDepNetwork #2006 ! Flux pairs: CHF2(82), CF2BR(96); BR(90), H(8); BR(90)+CHF2(82)(+M)=H(8)+CF2BR(96)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.383e+00 -3.534e-03 -2.454e-03 -1.357e-03 / CHEB/ 1.088e+01 3.283e-03 2.278e-03 1.258e-03 / CHEB/ 2.528e-01 3.630e-04 2.532e-04 1.411e-04 / CHEB/ 5.602e-02 -1.086e-04 -7.508e-05 -4.121e-05 / CHEB/ 1.195e-02 -1.023e-04 -7.105e-05 -3.930e-05 / CHEB/ 2.240e-03 -3.694e-05 -2.573e-05 -1.430e-05 /
29642. H(8) + CH2F2(41) ⇔ H2(10) + CHF2(82) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.5+6.5+7.2
Arrhenius(A=(23.2459,'cm^3/(mol*s)'), n=3.74928, Ea=(20.9121,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -3.07
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -4.88
! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.50589, dn = +|- 0.120691, dEa = +|- 0.656798 kJ/molMatched reaction 3527 H + CH2F2 <=> H2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_N-1HO->O_N-5R!H->C] ! family: H_Abstraction H(8)+CH2F2(41)=H2(10)+CHF2(82) 2.324590e+01 3.749 4.998
29645. HO2(13) + CHF2(82) ⇔ O2(4) + CH2F2(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.0+6.4+6.6
Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(4990,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = -49.59
! Template reaction: H_Abstraction ! Flux pairs: HO2(13), O2(4); CHF2(82), CH2F2(41); ! Matched reaction 3104 CHF2-2 + HO2-4 <=> CH2F2-2 + O2-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_N-6R!H-u0_N-5R!H->C] ! family: H_Abstraction HO2(13)+CHF2(82)=O2(4)+CH2F2(41) 1.260000e+13 0.000 4.990
29658. CH2(T)(18) + CH2F2(41) ⇔ CHF2(82) + CH3(19) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.1+6.2+7.0
Arrhenius(A=(4.93744e-10,'m^3/(mol*s)'), n=5.04992, Ea=(14.8019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1341558398216011, var=0.6493074622691658, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.46
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -10.06
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_4BrCFNO->F_N-5R!H->Br_5CFNO->F ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+CH2F2(41)=CHF2(82)+CH3(19) 4.937440e-04 5.050 3.538
29664. CHF2(82) + CH2O(20) ⇔ HCO(17) + CH2F2(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.4+5.6+6.4
Arrhenius(A=(1.13664e-05,'cm^3/(mol*s)'), n=5.34976, Ea=(13.4207,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -12.84
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -12.55
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.4558, dn = +|- 0.118039, dEa = +|- 0.642362 kJ/molMatched reaction 3433 CHF2-2 + CH2O <=> CH2F2-2 + CHO in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_N-Sp-6O-1C_N-5R!H->C] ! family: H_Abstraction CHF2(82)+CH2O(20)=HCO(17)+CH2F2(41) 1.136640e-05 5.350 3.208
29669. CH2F2(41) + C2H(22) ⇔ CHF2(82) + C2H2(23) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.1
Arrhenius(A=(1.28025e+06,'m^3/(mol*s)'), n=0.00140193, Ea=(1.06339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.256314812270856e-10, var=0.016213358458795762, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -32.19
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -31.99
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+C2H(22)=CHF2(82)+C2H2(23) 1.280252e+12 0.001 0.254
29676. CH2F2(41) + HCCO(21) ⇔ CHF2(82) + CH2CO(28) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.1+5.3+6.1
Arrhenius(A=(1.39827e-10,'m^3/(mol*s)'), n=4.99673, Ea=(19.1928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -5.19
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = -6.22
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+HCCO(21)=CHF2(82)+CH2CO(28) 1.398270e-04 4.997 4.587
29682. CH2F2(41) + C2H3(29) ⇔ CHF2(82) + C2H4(30) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.6+6.3
Arrhenius(A=(0.000139827,'cm^3/(mol*s)'), n=4.99673, Ea=(12.5134,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.02412, dn = +|- 0.0926404, dEa = +|- 0.504146 kJ/molMatched reaction 3782 C2H3 + CH2F2 <=> C2H4 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -8.96
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.02412, dn = +|- 0.0926404, dEa = +|- 0.504146 kJ/molMatched reaction 3782 C2H3 + CH2F2 <=> C2H4 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+C2H3(29)=CHF2(82)+C2H4(30) 1.398270e-04 4.997 2.991
29684. CHF2(82) + C2H6(31) ⇔ CH2F2(41) + C2H5(32) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.6+4.9+5.8
Arrhenius(A=(6.6672e-06,'m^3/(mol*s)'), n=3.65323, Ea=(42.4359,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11519536180072307, var=5.842908186587246, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C Multiplied by reaction path degeneracy 6.0""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -0.69
! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C ! Multiplied by reaction path degeneracy 6.0 CHF2(82)+C2H6(31)=CH2F2(41)+C2H5(32) 6.667200e+00 3.653 10.142
29691. CH2F2(41) + S(130) ⇔ CHF2(82) + 2-BTP(1) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.6+6.3
Arrhenius(A=(1.39827e-10,'m^3/(mol*s)'), n=4.99673, Ea=(12.5602,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -9.60
S298 (cal/mol*K) = 0.12
G298 (kcal/mol) = -9.64
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); CH2F2(41), CHF2(82); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_5BrCClFINOPSi->F_Ext-1BrCHN-R_N-6R!H->C_N-6BrFO->O ! Multiplied by reaction path degeneracy 2.0 CH2F2(41)+S(130)=CHF2(82)+2-BTP(1) 1.398270e-04 4.997 3.002
29694. CH2F2(41) + CH3(19) ⇔ CHF2(82) + CH4(3) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.6+6.0+6.9
Arrhenius(A=(0.000119603,'cm^3/(mol*s)'), n=5.33723, Ea=(28.5848,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = -3.95
! Template reaction: H_Abstraction ! Flux pairs: CH3(19), CH4(3); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.95973, dn = +|- 0.14256, dEa = +|- 0.775808 kJ/molMatched reaction 3664 CH3-2 + CH2F2 <=> CH4-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_N-5R!H->C] ! family: H_Abstraction CH2F2(41)+CH3(19)=CHF2(82)+CH4(3) 1.196030e-04 5.337 6.832
29702. OH(2) + CH2F2(41) ⇔ H2O(5) + CHF2(82) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.6+7.2+7.7
Arrhenius(A=(1906.99,'cm^3/(mol*s)'), n=3.17229, Ea=(3.8144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = -18.64
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 1.06427, dn = +|- 0.00818355, dEa = +|- 0.0445346 kJ/molMatched reaction 3588 HO + CH2F2 <=> H2O + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_N-1ClHO->Cl_1HO->O_1O-u0_N-5R!H->C] ! family: H_Abstraction OH(2)+CH2F2(41)=H2O(5)+CHF2(82) 1.906990e+03 3.172 0.912
29704. BR(90) + CH2F2(41) ⇔ HBR(92) + CHF2(82) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.8+5.0+5.6
Arrhenius(A=(2.38e+13,'cm^3/(mol*s)'), n=0, Ea=(16580,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] family: H_Abstraction""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = 7.93
G298 (kcal/mol) = 11.37
! Template reaction: H_Abstraction ! Flux pairs: BR(90), HBR(92); CH2F2(41), CHF2(82); ! Matched reaction 3201 Br-2 + CH2F2 <=> BrH-2 + CHF2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_1BrCClHINOPSSi->Br] ! family: H_Abstraction BR(90)+CH2F2(41)=HBR(92)+CHF2(82) 2.380000e+13 0.000 16.580
29721. CF3(45) + CH2F2(41) ⇔ CHF2(82) + CHF3(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.1+5.5+6.4
Arrhenius(A=(7.17589e-08,'cm^3/(mol*s)'), n=6.08849, Ea=(19.9441,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -4.68
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -5.00
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 3.72266, dn = +|- 0.172691, dEa = +|- 0.939779 kJ/molMatched reaction 3371 CF3-2 + CH2F2 <=> CHF3-2 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_6CF->F_Ext-1C-R_Ext-1C-R_N-7R!H->C_N-5R!H->C] ! family: H_Abstraction CF3(45)+CH2F2(41)=CHF2(82)+CHF3(42) 7.175890e-08 6.088 4.767
29723. CHF2(82) + CBr(425) ⇔ CH2Br(969) + CH2F2(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+3.2+4.7+5.5
Arrhenius(A=(2.0146e-07,'m^3/(mol*s)'), n=4.03133, Ea=(41.2869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09096741850917765, var=2.4240416477492146, Tref=1000.0, N=43, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -0.97
S298 (cal/mol*K) = 2.32
G298 (kcal/mol) = -1.66
! Template reaction: H_Abstraction ! Flux pairs: CBr(425), CH2Br(969); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CBr(425)=CH2Br(969)+CH2F2(41) 2.014599e-01 4.031 9.868
29727. F(37) + CH2F2(41) ⇔ HF(38) + CHF2(82) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.5+7.8+8.0
Arrhenius(A=(3.13e+14,'cm^3/(mol*s)'), n=0, Ea=(4647,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -34.97
S298 (cal/mol*K) = 5.87
G298 (kcal/mol) = -36.72
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2F2(41), CHF2(82); ! Matched reaction 3116 CH2F2 + F <=> CHF2 + FH in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_Sp-4R!H-3C_N-4R!H->Cl_4BrCFO->F_Ext-3C-R_Sp-5R!H-3C_N-5R!H->C] ! family: H_Abstraction F(37)+CH2F2(41)=HF(38)+CHF2(82) 3.130000e+14 0.000 4.647
34289. CH2F2(41) + CH3O(27) ⇔ CHF2(82) + CH3OH(26) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.8+5.0+5.7
Arrhenius(A=(4.39254e-05,'cm^3/(mol*s)'), n=4.98234, Ea=(14.7609,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.16877, dn = +|- 0.101709, dEa = +|- 0.553497 kJ/molMatched reaction 3706 CH3O-3 + CH2F2 <=> CH4O-3 + CHF2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_6R!H-u0_6R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = -5.15
! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); CH2F2(41), CHF2(82); ! Fitted to 50 data points; dA = *|/ 2.16877, dn = +|- 0.101709, dEa = +|- 0.553497 kJ/molMatched reaction 3706 CH3O-3 + CH2F2 <=> CH4O-3 + CHF2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_N-1CClHO->C_Ext-1ClHO-R_6R!H-u0_6R!H->C] ! family: H_Abstraction CH2F2(41)+CH3O(27)=CHF2(82)+CH3OH(26) 4.392540e-05 4.982 3.528
34290. CHF2(82) + CH3OH(26) ⇔ CH2F2(41) + CH2OH(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.5+5.3
Arrhenius(A=(5.77628e-07,'cm^3/(mol*s)'), n=5.51109, Ea=(23.2113,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.95723, dn = +|- 0.142449, dEa = +|- 0.775204 kJ/molMatched reaction 3445 CHF2-2 + CH4O <=> CH2F2-2 + CH3O in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_Sp-6O-1C] family: H_Abstraction""")
H298 (kcal/mol) = -5.06
S298 (cal/mol*K) = -1.43
G298 (kcal/mol) = -4.63
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CHF2(82), CH2F2(41); ! Fitted to 50 data points; dA = *|/ 2.95723, dn = +|- 0.142449, dEa = +|- 0.775204 kJ/molMatched reaction 3445 CHF2-2 + CH4O <=> CH2F2-2 + CH3O in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_6BrCFINOPSSi->O_Sp-6O-1C] ! family: H_Abstraction CHF2(82)+CH3OH(26)=CH2F2(41)+CH2OH(33) 5.776280e-07 5.511 5.548
34304. H2(10) + CF2(43) ⇔ CH2F2(41) PDepNetwork #657
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.3-1.4+0.9+1.9
log10(k(10 bar)/[mole,m,s]) -8.3-1.3+1.2+2.4
Chebyshev(coeffs=[[-1.29174,0.2776,-0.0487024,0.00203926],[9.69964,0.476313,-0.0717255,-0.000777932],[0.0790928,0.303776,-0.0229734,-0.00700788],[-0.0746411,0.144852,0.00875522,-0.00636484],[-0.0625171,0.0502424,0.0148635,-0.00167825],[-0.0353274,0.0107721,0.00884201,0.00145387]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -61.62
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = -52.73
! PDep reaction: PDepNetwork #657 ! Flux pairs: H2(10), CH2F2(41); CF2(43), CH2F2(41); H2(10)+CF2(43)(+M)=CH2F2(41)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.292e+00 2.776e-01 -4.870e-02 2.039e-03 / CHEB/ 9.700e+00 4.763e-01 -7.173e-02 -7.779e-04 / CHEB/ 7.909e-02 3.038e-01 -2.297e-02 -7.008e-03 / CHEB/ -7.464e-02 1.449e-01 8.755e-03 -6.365e-03 / CHEB/ -6.252e-02 5.024e-02 1.486e-02 -1.678e-03 / CHEB/ -3.533e-02 1.077e-02 8.842e-03 1.454e-03 /
34305. H2(10) + CF2(43) ⇔ H(8) + CHF2(82) PDepNetwork #657
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-11.0-7.5-5.8
log10(k(10 bar)/[mole,m,s]) -22.2-11.3-7.6-5.8
Chebyshev(coeffs=[[-14.3648,-0.8232,-0.239103,0.00560215],[15.5193,0.65503,0.120592,-0.0457192],[0.0877146,0.154145,0.083235,0.0117509],[0.0172335,0.0119369,0.0225386,0.014205],[-0.00460969,-0.0167382,-0.000850466,0.0054423],[-0.00472106,-0.012185,-0.00482234,0.000332992]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 39.52
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = 39.56
! PDep reaction: PDepNetwork #657 ! Flux pairs: CF2(43), CHF2(82); H2(10), H(8); H2(10)+CF2(43)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.436e+01 -8.232e-01 -2.391e-01 5.602e-03 / CHEB/ 1.552e+01 6.550e-01 1.206e-01 -4.572e-02 / CHEB/ 8.771e-02 1.541e-01 8.324e-02 1.175e-02 / CHEB/ 1.723e-02 1.194e-02 2.254e-02 1.420e-02 / CHEB/ -4.610e-03 -1.674e-02 -8.505e-04 5.442e-03 / CHEB/ -4.721e-03 -1.218e-02 -4.822e-03 3.330e-04 /
34310. CHF2(82) + HCO(17) ⇔ CO(15) + CH2F2(41) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi-R_N-6R!H->Cl] family: CO_Disproportionation""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -82.87
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(17), CO(15); CHF2(82), CH2F2(41); ! Matched reaction 14 HCO + CHF2 <=> CO + CH2F2 in CO_Disproportionation/training ! This reaction matched rate rule [Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_N-5R!H->C_5BrClFNO->F_N-2F1sH->F1s_Ext-4BrCClHINOPSSi- ! R_N-6R!H->Cl] ! family: CO_Disproportionation CHF2(82)+HCO(17)=CO(15)+CH2F2(41) 9.000000e+13 0.000 0.000
34314. CHF2(82) + CHO2(230) ⇔ CO2(16) + CH2F2(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -112.88
S298 (cal/mol*K) = -11.53
G298 (kcal/mol) = -109.45
! Template reaction: Disproportionation ! Flux pairs: CHO2(230), CO2(16); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHF2(82)+CHO2(230)=CO2(16)+CH2F2(41) 9.661000e+09 0.617 0.000
34318. CHF2(82) + CH2OH(33) ⇔ CH2F2(41) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.0
Arrhenius(A=(55.6243,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O""")
H298 (kcal/mol) = -71.06
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -68.58
! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O CHF2(82)+CH2OH(33)=CH2F2(41)+CH2O(20) 5.562430e+07 1.589 0.000
34319. CHF2(82) + CH3O(27) ⇔ CH2F2(41) + CH2O(20) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.3+7.5
Arrhenius(A=(166.873,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -80.15
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -78.36
! Template reaction: Disproportionation ! Flux pairs: CH3O(27), CH2O(20); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3O(27)=CH2F2(41)+CH2O(20) 1.668729e+08 1.589 0.000
34322. CHF2(82) + C2H3(29) ⇔ CH2F2(41) + C2H2(23) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.8+7.1+7.3
Arrhenius(A=(111.249,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -65.38
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -62.37
! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+C2H3(29)=CH2F2(41)+C2H2(23) 1.112486e+08 1.589 0.000
34325. CHF2(82) + CH3CO(34) ⇔ CH2F2(41) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0.809303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -58.19
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -56.37
! Template reaction: Disproportionation ! Flux pairs: CH3CO(34), CH2CO(28); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+CH3CO(34)=CH2F2(41)+CH2CO(28) 3.000000e+13 -0.000 0.193
34326. CHF2(82) + CH2CHO(35) ⇔ CH2F2(41) + CH2CO(28) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -63.69
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = -62.49
! Template reaction: Disproportionation ! Flux pairs: CH2CHO(35), CH2CO(28); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHF2(82)+CH2CHO(35)=CH2F2(41)+CH2CO(28) 9.661000e+09 0.617 0.000
34330. CHF2(82) + C2H5(32) ⇔ CH2F2(41) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.3+7.5
Arrhenius(A=(166.873,'m^3/(mol*s)'), n=1.58893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4843080269762434, var=5.408187660459464, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -65.10
S298 (cal/mol*K) = -7.93
G298 (kcal/mol) = -62.73
! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C2H5(32)=CH2F2(41)+C2H4(30) 1.668729e+08 1.589 0.000
34333. CHF2(82) + S(140) ⇔ CH2F2(41) + 2-BTP(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.5+7.5
Arrhenius(A=(3e+07,'m^3/(mol*s)'), n=-8.7362e-10, Ea=(0.658332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -59.05
S298 (cal/mol*K) = -15.64
G298 (kcal/mol) = -54.39
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+S(140)=CH2F2(41)+2-BTP(1) 3.000000e+13 -0.000 0.157
34337. CHF2(82) + S(641) ⇔ CH2F2(41) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(3.82557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -59.07
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -56.89
! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing CHF2(82)+S(641)=CH2F2(41)+CF3CCH(84) 2.000000e+12 0.000 0.914
34338. CHF2(82) + S(127) ⇔ CH2F2(41) + CF3CCH(84) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0.775656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -59.62
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -57.28
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(127)=CH2F2(41)+CF3CCH(84) 4.000000e+13 -0.000 0.185
34371. CH2F2(41) ⇔ H(8) + CHF2(82) PDepNetwork #2242
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.3-17.0-9.7-6.3
log10(k(10 bar)/[mole,m,s]) -40.0-16.5-9.0-5.5
Chebyshev(coeffs=[[-37.7531,1.04958,-0.267541,0.0111885],[33.9472,0.554962,0.0686374,-0.0532632],[-0.379876,0.166123,0.0670689,-0.00234739],[-0.217435,0.0493222,0.0286921,0.0071388],[-0.108449,0.00839093,0.00928048,0.00508678],[-0.050534,-0.00176095,0.00165339,0.00216546]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 101.14
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 92.29
! PDep reaction: PDepNetwork #2242 ! Flux pairs: CH2F2(41), H(8); CH2F2(41), CHF2(82); CH2F2(41)(+M)=H(8)+CHF2(82)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.775e+01 1.050e+00 -2.675e-01 1.119e-02 / CHEB/ 3.395e+01 5.550e-01 6.864e-02 -5.326e-02 / CHEB/ -3.799e-01 1.661e-01 6.707e-02 -2.347e-03 / CHEB/ -2.174e-01 4.932e-02 2.869e-02 7.139e-03 / CHEB/ -1.084e-01 8.391e-03 9.280e-03 5.087e-03 / CHEB/ -5.053e-02 -1.761e-03 1.653e-03 2.165e-03 /
34387. HO2(13) + CH2CF2(57) ⇔ S(2391) + CH2(S)(25) PDepNetwork #2123
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.2-20.1-11.6-7.1
log10(k(10 bar)/[mole,m,s]) -44.2-20.1-11.6-7.1
Chebyshev(coeffs=[[-34.4381,-0.000358135,-0.000249004,-0.000138001],[35.1017,-0.000630708,-0.000438466,-0.000242955],[0.687331,-0.000502222,-0.000349073,-0.000193358],[0.177902,-0.00038296,-0.000266122,-0.000147358],[0.0414234,-0.000277413,-0.000192733,-0.000106681],[0.0021295,-0.000185462,-0.000128816,-7.12704e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 84.30
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = 83.90
! PDep reaction: PDepNetwork #2123 ! Flux pairs: CH2CF2(57), S(2391); HO2(13), CH2(S)(25); HO2(13)+CH2CF2(57)(+M)=S(2391)+CH2(S)(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.444e+01 -3.581e-04 -2.490e-04 -1.380e-04 / CHEB/ 3.510e+01 -6.307e-04 -4.385e-04 -2.430e-04 / CHEB/ 6.873e-01 -5.022e-04 -3.491e-04 -1.934e-04 / CHEB/ 1.779e-01 -3.830e-04 -2.661e-04 -1.474e-04 / CHEB/ 4.142e-02 -2.774e-04 -1.927e-04 -1.067e-04 / CHEB/ 2.129e-03 -1.855e-04 -1.288e-04 -7.127e-05 / DUPLICATE
34388. HO2(13) + CH2CF2(57) ⇔ CF2(43) + CH3O2(428) PDepNetwork #2123
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.1-12.7-6.3-2.8
log10(k(10 bar)/[mole,m,s]) -30.1-12.7-6.3-2.8
Chebyshev(coeffs=[[-21.1057,-0.000861985,-0.000598293,-0.000330641],[25.31,-0.00138039,-0.000957541,-0.000528657],[0.827759,-0.00101848,-0.000705926,-0.00038922],[0.247578,-0.000764821,-0.000529774,-0.000291788],[0.0742284,-0.000556487,-0.000385242,-0.000211977],[0.0178645,-0.000368123,-0.000254649,-0.000139941]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 36.73
! PDep reaction: PDepNetwork #2123 ! Flux pairs: CH2CF2(57), CH3O2(428); HO2(13), CF2(43); HO2(13)+CH2CF2(57)(+M)=CF2(43)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.111e+01 -8.620e-04 -5.983e-04 -3.306e-04 / CHEB/ 2.531e+01 -1.380e-03 -9.575e-04 -5.287e-04 / CHEB/ 8.278e-01 -1.018e-03 -7.059e-04 -3.892e-04 / CHEB/ 2.476e-01 -7.648e-04 -5.298e-04 -2.918e-04 / CHEB/ 7.423e-02 -5.565e-04 -3.852e-04 -2.120e-04 / CHEB/ 1.786e-02 -3.681e-04 -2.546e-04 -1.399e-04 / DUPLICATE
34404. H2O2(14) + CHF2(82) ⇔ HO2(13) + CH2F2(41) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.1+5.0+5.7
Arrhenius(A=(5.47153e-05,'cm^3/(mol*s)'), n=4.87748, Ea=(5.95873,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.79002, dn = +|- 0.0764933, dEa = +|- 0.416274 kJ/molMatched reaction 3565 CHF2-2 + H2O2 <=> CH2F2-2 + HO2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4BrCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-3O-R_6R!H-u0_N-6R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -13.62
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -12.56
! Template reaction: H_Abstraction ! Flux pairs: CHF2(82), CH2F2(41); H2O2(14), HO2(13); ! Fitted to 50 data points; dA = *|/ 1.79002, dn = +|- 0.0764933, dEa = +|- 0.416274 kJ/molMatched reaction 3565 CHF2-2 + H2O2 <=> CH2F2-2 + HO2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_N-3BrHINO->I_N-4B ! rCFNOS->O_4BrCFNS-u0_N-4BrCFNS->C_N-3BrHNO->Br_3HNO-u1_3HNO->O_4BrFNS->F_Ext-1CNO-R_5R!H->F_Ext-3O-R_6R!H-u0_N-6R!H->C] ! family: H_Abstraction H2O2(14)+CHF2(82)=HO2(13)+CH2F2(41) 5.471530e-05 4.877 1.424
23912. H2O2(14) + C3H3(6822) ⇔ HO2(13) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.3+4.3+4.9
Arrhenius(A=(4.29414,'m^3/(mol*s)'), n=1.63173, Ea=(42.2923,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = -3.63
! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); H2O2(14), HO2(13); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C ! Multiplied by reaction path degeneracy 2.0 H2O2(14)+C3H3(6822)=HO2(13)+C#CC(5272) 4.294140e+06 1.632 10.108
23919. HCO(17) + C3H3(6822) ⇔ CO(15) + C#CC(5272) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-6.14542e-09, Ea=(1.84431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C""")
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -73.94
! Template reaction: CO_Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+C3H3(6822)=CO(15)+C#CC(5272) 6.000000e+13 -0.000 0.441
23931. CHO2(230) + C3H3(6822) ⇔ CO2(16) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -103.76
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -100.51
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+C3H3(6822)=CO2(16)+C#CC(5272) 9.661000e+09 0.617 0.000
23937. CH4(3) + C3H3(6822) ⇔ CH3(19) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.3+3.4+4.7
Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] family: H_Abstraction""")
H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.88
! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); CH4(3), CH3(19); ! Matched reaction 825 C3H3-3 + CH4 <=> C3H4-3 + CH3 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO- ! R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO_5CClN->C] ! family: H_Abstraction CH4(3)+C3H3(6822)=CH3(19)+C#CC(5272) 2.864000e-02 4.340 19.300
23957. CH2OH(33) + C3H3(6822) ⇔ CH2O(20) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-4.12254e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R""")
H298 (kcal/mol) = -61.94
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -59.65
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+C3H3(6822)=CH2O(20)+C#CC(5272) 1.810000e+13 -0.000 0.000
23959. CH3O(27) + C3H3(6822) ⇔ CH2O(20) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(0.763616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -69.43
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C3H3(6822)=CH2O(20)+C#CC(5272) 7.230000e+13 0.000 0.183
23967. C2H3(29) + C3H3(6822) ⇔ C2H2(23) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+07,'m^3/(mol*s)'), n=-0.225015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312295035868316, var=0.1304867938215465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -56.26
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -53.44
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+C3H3(6822)=C2H2(23)+C#CC(5272) 1.714596e+13 -0.225 0.000
23984. CH3CO(34) + C3H3(6822) ⇔ CH2CO(28) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.1+6.0
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(12.4867,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -47.44
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+C3H3(6822)=CH2CO(28)+C#CC(5272) 2.038869e+18 -1.804 2.984
23986. CH2CHO(35) + C3H3(6822) ⇔ CH2CO(28) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -54.57
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -53.56
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+C3H3(6822)=CH2CO(28)+C#CC(5272) 9.661000e+09 0.617 0.000
23998. C2H5(32) + C3H3(6822) ⇔ C2H4(30) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(1.14226e+08,'m^3/(mol*s)'), n=-0.413265, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -53.80
! Template reaction: Disproportionation ! Flux pairs: C3H3(6822), C#CC(5272); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_1CNS->C_Ext-5CS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+C3H3(6822)=C2H4(30)+C#CC(5272) 1.142259e+14 -0.413 0.000
24011. C3H3(6822) + S(140) ⇔ 2-BTP(1) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.2+6.0
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(11.8877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = -15.00
G298 (kcal/mol) = -45.46
! Template reaction: Disproportionation ! Flux pairs: S(140), 2-BTP(1); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 C3H3(6822)+S(140)=2-BTP(1)+C#CC(5272) 2.038869e+18 -1.804 2.841
24021. HO2(13) + C3H3(6822) ⇔ O2(4) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.1+5.4+5.7
Arrhenius(A=(2.14707,'m^3/(mol*s)'), n=1.63173, Ea=(1.97695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N-Sp-5C-4C_Ext-1O-R_N-6R!H->C""")
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66
! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_N-4C-inRing_Ext-4C-R_5R!H->C_N-Sp-5C=4C_N- ! Sp-5C-4C_Ext-1O-R_N-6R!H->C HO2(13)+C3H3(6822)=O2(4)+C#CC(5272) 2.147070e+06 1.632 0.473
24042. S(641) + C3H3(6822) ⇔ CF3CCH(84) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.9+6.0+6.1
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(8.18507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -49.95
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -47.96
! Template reaction: Disproportionation ! Flux pairs: S(641), CF3CCH(84); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+C3H3(6822)=CF3CCH(84)+C#CC(5272) 2.000000e+12 0.000 1.956
24044. S(127) + C3H3(6822) ⇔ CF3CCH(84) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.0+5.9
Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(11.4999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -50.50
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -48.35
! Template reaction: Disproportionation ! Flux pairs: S(127), CF3CCH(84); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(127)+C3H3(6822)=CF3CCH(84)+C#CC(5272) 1.359246e+18 -1.804 2.749
24050. HBR(92) + C3H3(6822) ⇔ BR(90) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+5.8+5.5+5.3
Arrhenius(A=(3.49986e+10,'m^3/(mol*s)'), n=-1.57697, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R""")
H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -2.44
! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); HBR(92), BR(90); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_N-4R!H->F_1BrCClHINOPSSi->Br_4BrCClNOS->C_Ext-4C-R HBR(92)+C3H3(6822)=BR(90)+C#CC(5272) 3.499860e+16 -1.577 0.000
24103. C3H3(6822) + S(427) ⇔ C#CC(5272) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.5+6.5+6.5
Arrhenius(A=(4.82176e+06,'m^3/(mol*s)'), n=-0.0632647, Ea=(0.707408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.73
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = -50.62
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Sp-5CF-4C_Ext-5CF-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(427)=C#CC(5272)+S(1838) 4.821760e+12 -0.063 0.169
24119. CH2Br(969) + C#CC(5272) ⇔ CBr(425) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.1+6.0
Arrhenius(A=(6.42714e-12,'m^3/(mol*s)'), n=5.32223, Ea=(16.1424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.14337055277749516, var=1.1229574355873662, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -8.15
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -7.27
! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C ! Multiplied by reaction path degeneracy 3.0 CH2Br(969)+C#CC(5272)=CBr(425)+C3H3(6822) 6.427140e-06 5.322 3.858
36766. H(8) + C3H3(6822) ⇔ C#CC(5272) PDepNetwork #2526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+8.0+7.4+6.9
log10(k(10 bar)/[mole,m,s]) +8.1+8.1+7.8+7.4
Chebyshev(coeffs=[[13.7197,0.329717,-0.0565512,0.00404248],[-0.604464,0.540915,-0.0725532,-0.00132987],[-0.43271,0.314612,-0.0121641,-0.00854811],[-0.247856,0.132391,0.0158542,-0.00518664],[-0.120271,0.0368484,0.0151287,0.00020706],[-0.0496447,0.00228798,0.00644993,0.00203484]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36
! PDep reaction: PDepNetwork #2526 ! Flux pairs: H(8), C#CC(5272); C3H3(6822), C#CC(5272); H(8)+C3H3(6822)(+M)=C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 / CHEB/ -6.045e-01 5.409e-01 -7.255e-02 -1.330e-03 / CHEB/ -4.327e-01 3.146e-01 -1.216e-02 -8.548e-03 / CHEB/ -2.479e-01 1.324e-01 1.585e-02 -5.187e-03 / CHEB/ -1.203e-01 3.685e-02 1.513e-02 2.071e-04 / CHEB/ -4.964e-02 2.288e-03 6.450e-03 2.035e-03 /
35324. HO2(13) + C3H3(6822) ⇔ O2(157) + C#CC(5272) PDepNetwork #2347
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.6-0.9+1.1+2.1
log10(k(10 bar)/[mole,m,s]) -6.6-0.9+1.1+2.1
Chebyshev(coeffs=[[0.318972,-0.0075928,-0.00526516,-0.00290523],[8.19104,0.003323,0.00229831,0.00126269],[0.203894,0.000817659,0.000567621,0.000313775],[0.0393875,0.000516681,0.000358311,0.000197732],[0.00291761,0.000220064,0.000152911,8.46572e-05],[-0.00480689,9.44138e-05,6.57086e-05,3.64755e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -18.12
! PDep reaction: PDepNetwork #2347 ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(157); HO2(13)+C3H3(6822)(+M)=O2(157)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.190e-01 -7.593e-03 -5.265e-03 -2.905e-03 / CHEB/ 8.191e+00 3.323e-03 2.298e-03 1.263e-03 / CHEB/ 2.039e-01 8.177e-04 5.676e-04 3.138e-04 / CHEB/ 3.939e-02 5.167e-04 3.583e-04 1.977e-04 / CHEB/ 2.918e-03 2.201e-04 1.529e-04 8.466e-05 / CHEB/ -4.807e-03 9.441e-05 6.571e-05 3.648e-05 /
25793. CF3(45) + C#CC(5272) ⇔ CHF3(42) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.9+6.6
Arrhenius(A=(5.53371e-11,'m^3/(mol*s)'), n=5.14459, Ea=(5.57599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_8R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -13.80
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -13.93
! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_8R!H->C ! Multiplied by reaction path degeneracy 3.0 CF3(45)+C#CC(5272)=CHF3(42)+C3H3(6822) 5.533710e-05 5.145 1.333
36767. H(8) + C3H3(6822) ⇔ C3H4(6823) PDepNetwork #2526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+6.4+6.5+6.2
log10(k(10 bar)/[mole,m,s]) +5.7+6.6+6.9+6.8
Chebyshev(coeffs=[[11.8321,0.381364,-0.0736857,-0.00402858],[0.320152,0.628269,-0.0869528,-0.0117781],[-0.0171416,0.348477,-0.013858,-0.0155849],[-0.118728,0.132046,0.0178017,-0.00739728],[-0.129898,0.0275528,0.0156436,0.000698852],[-0.0956518,-0.00401804,0.00581596,0.00280579]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98
G298 (kcal/mol) = -38.31
! PDep reaction: PDepNetwork #2526 ! Flux pairs: H(8), C3H4(6823); C3H3(6822), C3H4(6823); H(8)+C3H3(6822)(+M)=C3H4(6823)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.183e+01 3.814e-01 -7.369e-02 -4.029e-03 / CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 / CHEB/ -1.714e-02 3.485e-01 -1.386e-02 -1.558e-02 / CHEB/ -1.187e-01 1.320e-01 1.780e-02 -7.397e-03 / CHEB/ -1.299e-01 2.755e-02 1.564e-02 6.989e-04 / CHEB/ -9.565e-02 -4.018e-03 5.816e-03 2.806e-03 /
35386. CF3(45) + C3H3(6822) ⇔ S(4579) PDepNetwork #2397
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+2.3+2.0+1.7
log10(k(10 bar)/[mole,m,s]) +2.1+3.0+2.9+2.7
Chebyshev(coeffs=[[7.48968,1.06512,-0.21379,0.020107],[0.519361,0.79523,0.0913618,-0.0563699],[-0.27183,0.182868,0.0985872,0.00567423],[-0.159084,-0.0217474,0.0259529,0.0193889],[-0.034945,-0.0471181,-0.0108314,0.0075745],[0.0185764,-0.0232678,-0.0136045,-0.00187481]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -41.98
G298 (kcal/mol) = -74.56
! PDep reaction: PDepNetwork #2397 ! Flux pairs: CF3(45), S(4579); C3H3(6822), S(4579); CF3(45)+C3H3(6822)(+M)=S(4579)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.490e+00 1.065e+00 -2.138e-01 2.011e-02 / CHEB/ 5.194e-01 7.952e-01 9.136e-02 -5.637e-02 / CHEB/ -2.718e-01 1.829e-01 9.859e-02 5.674e-03 / CHEB/ -1.591e-01 -2.175e-02 2.595e-02 1.939e-02 / CHEB/ -3.495e-02 -4.712e-02 -1.083e-02 7.574e-03 / CHEB/ 1.858e-02 -2.327e-02 -1.360e-02 -1.875e-03 /
27522. CO2(16) + C#CC(5272) ⇔ CHO2(230) + C3H3(6822) PDepNetwork #1700
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.4-14.2-6.5-2.7
log10(k(10 bar)/[mole,m,s]) -37.7-14.3-6.5-2.7
Chebyshev(coeffs=[[-28.449,-0.346658,-0.17767,-0.049277],[34.0122,0.325033,0.149961,0.0256949],[0.0802339,0.0348223,0.0296628,0.0184519],[-0.048571,-0.0290046,-0.0112103,0.00109426],[-0.0521773,-0.0170354,-0.0104392,-0.0041939],[-0.0257372,0.000500867,-0.00115903,-0.00180151]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 103.76
S298 (cal/mol*K) = 10.89
G298 (kcal/mol) = 100.51
! PDep reaction: PDepNetwork #1700 ! Flux pairs: C#CC(5272), C3H3(6822); CO2(16), CHO2(230); CO2(16)+C#CC(5272)(+M)=CHO2(230)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.845e+01 -3.467e-01 -1.777e-01 -4.928e-02 / CHEB/ 3.401e+01 3.250e-01 1.500e-01 2.569e-02 / CHEB/ 8.023e-02 3.482e-02 2.966e-02 1.845e-02 / CHEB/ -4.857e-02 -2.900e-02 -1.121e-02 1.094e-03 / CHEB/ -5.218e-02 -1.704e-02 -1.044e-02 -4.194e-03 / CHEB/ -2.574e-02 5.009e-04 -1.159e-03 -1.802e-03 /
29786. CHF2(82) + C#CC(5272) ⇔ CH2F2(41) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.9+5.6
Arrhenius(A=(1.93457e-11,'m^3/(mol*s)'), n=5.0747, Ea=(15.2929,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.051812096229789065, var=3.8993077343607094, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -8.93
! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); CHF2(82), CH2F2(41); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_1CClHO->C_Ext-1C-R_N-6R!H->Cl_N-6BrCFINOPSSi->O_N-6CF->F_N-5R!H->C_Ext-6C-R ! Multiplied by reaction path degeneracy 3.0 CHF2(82)+C#CC(5272)=CH2F2(41)+C3H3(6822) 1.934574e-05 5.075 3.655
29842. H2(10) + C3H3(6822) ⇔ H(8) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.7+3.4+4.4
Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] family: H_Abstraction""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81
! Template reaction: H_Abstraction ! Flux pairs: C3H3(6822), C#CC(5272); H2(10), H(8); ! Matched reaction 240 C3H3-3 + H2-2 <=> C3H4-3 + H-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_N-3BrHINO->O_N-4BrCFNO->N_N-5R!H->S_N-5CNO->N_N-3HIN->N_1CNO->C_N-5CO->O_N-Sp-5C=4C] ! family: H_Abstraction H2(10)+C3H3(6822)=H(8)+C#CC(5272) 3.056000e+00 3.503 15.039
29877. OH(2) + C#CC(5272) ⇔ H2O(5) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.3
Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] family: H_Abstraction""")
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57
! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); OH(2), H2O(5); ! Matched reaction 250 C3H4-2 + HO <=> H2O + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C] ! family: H_Abstraction OH(2)+C#CC(5272)=H2O(5)+C3H3(6822) 1.256000e+04 2.794 0.153
30792. O(9) + C#CC(5272) ⇔ OH(2) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.8+6.6+7.1
Arrhenius(A=(990,'m^3/(mol*s)'), n=1.5, Ea=(32.9942,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -12.91
! Template reaction: H_Abstraction ! Flux pairs: C#CC(5272), C3H3(6822); O(9), OH(2); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_N-3BrHINO-u1_1CNO-u0_N-1CNO->O_N-1CN->N ! Multiplied by reaction path degeneracy 3.0 O(9)+C#CC(5272)=OH(2)+C3H3(6822) 9.900000e+08 1.500 7.886
34590. CH2(T)(18) + C#CC(5272) ⇔ CH3(19) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.2+5.9+6.3
Arrhenius(A=(21.9904,'m^3/(mol*s)'), n=1.66361, Ea=(21.8829,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1932783676062826, var=0.48085237828305993, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO-R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -18.58
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -18.99
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_N-1CHNO->N_N-4BrCFNOS->S_N-4BrCFNO->Br_N-4CFNO-inRing_N-4CFNO->N_1CO->C_N-4CFO->F_Ext-4CO- ! R_N-5R!H->S_N-5BrCClFINOPSi->O_N-5CClFN->F_N-Sp-5CCCClClNNO=4CCCCClClNNOO ! Multiplied by reaction path degeneracy 3.0 CH2(T)(18)+C#CC(5272)=CH3(19)+C3H3(6822) 2.199036e+07 1.664 5.230
34600. C2H(22) + C#CC(5272) ⇔ C2H2(23) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+6.1
Arrhenius(A=(739.683,'m^3/(mol*s)'), n=0.966867, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.279474796939826, var=13.614604467698918, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -41.31
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -40.92
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R ! Multiplied by reaction path degeneracy 3.0 C2H(22)+C#CC(5272)=C2H2(23)+C3H3(6822) 7.396830e+08 0.967 0.000
34619. HCCO(21) + C#CC(5272) ⇔ CH2CO(28) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+5.2+6.1
Arrhenius(A=(3.71082e-17,'m^3/(mol*s)'), n=6.85697, Ea=(3.69632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40081910229494144, var=15.836137701373401, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -14.31
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -15.16
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 HCCO(21)+C#CC(5272)=CH2CO(28)+C3H3(6822) 3.710820e-11 6.857 0.883
34632. C2H3(29) + C#CC(5272) ⇔ C2H4(30) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1221 C3H4-2 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_6R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -17.89
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); C#CC(5272), C3H3(6822); ! Matched reaction 1221 C3H4-2 + C2H3 <=> C2H4 + C3H3-2 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C_6R!H->C] ! family: H_Abstraction C2H3(29)+C#CC(5272)=C2H4(30)+C3H3(6822) 2.076000e-02 4.340 0.600
34654. S(130) + C#CC(5272) ⇔ 2-BTP(1) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.1+5.3+6.2
Arrhenius(A=(3.71082e-17,'m^3/(mol*s)'), n=6.85697, Ea=(1.11376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.40081910229494144, var=15.836137701373401, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -18.72
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -18.57
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_Sp-5BrCO-1BrBrCCHNO_N-Sp-6C=5BrCO ! Multiplied by reaction path degeneracy 3.0 S(130)+C#CC(5272)=2-BTP(1)+C3H3(6822) 3.710820e-11 6.857 0.266
34770. F(37) + C#CC(5272) ⇔ HF(38) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.7+7.9
Arrhenius(A=(2736.38,'m^3/(mol*s)'), n=1.34404, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.29885511793612285, var=0.602316126664036, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = -45.65
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); C#CC(5272), C3H3(6822); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F ! Multiplied by reaction path degeneracy 3.0 F(37)+C#CC(5272)=HF(38)+C3H3(6822) 2.736384e+09 1.344 0.000
34833. C3H3(6822) ⇔ CH2(T)(18) + C2H(22) PDepNetwork #2254
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.8-17.8-7.9-3.2
log10(k(10 bar)/[mole,m,s]) -47.8-16.8-6.9-2.2
Chebyshev(coeffs=[[-45.0515,1.9338,-0.0437162,-0.0221484],[45.3891,0.0703483,0.0457342,0.0224893],[-0.443854,-0.0020281,-0.000548714,0.000462521],[-0.196287,-0.00292504,-0.00198427,-0.00105076],[-0.0765684,-0.000881043,-0.000638327,-0.00037706],[-0.0263511,2.91578e-05,-4.12338e-06,-2.44784e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 145.13
S298 (cal/mol*K) = 36.99
G298 (kcal/mol) = 134.10
! PDep reaction: PDepNetwork #2254 ! Flux pairs: C3H3(6822), CH2(T)(18); C3H3(6822), C2H(22); C3H3(6822)(+M)=CH2(T)(18)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.505e+01 1.934e+00 -4.372e-02 -2.215e-02 / CHEB/ 4.539e+01 7.035e-02 4.573e-02 2.249e-02 / CHEB/ -4.439e-01 -2.028e-03 -5.487e-04 4.625e-04 / CHEB/ -1.963e-01 -2.925e-03 -1.984e-03 -1.051e-03 / CHEB/ -7.657e-02 -8.810e-04 -6.383e-04 -3.771e-04 / CHEB/ -2.635e-02 2.916e-05 -4.123e-06 -2.448e-05 /
34852. CH2CO(28) + C3H3(6822) ⇔ HCCO(21) + C#CC(5272) PDepNetwork #2272
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.2-8.8-4.5-2.2
log10(k(10 bar)/[mole,m,s]) -21.3-8.9-4.5-2.2
Chebyshev(coeffs=[[-13.46,-0.328587,-0.171556,-0.0510198],[18.1854,0.300898,0.137273,0.0224885],[0.29939,-0.00710714,0.0142395,0.019507],[0.121788,0.0274619,0.012602,0.00340549],[0.0412828,0.00911756,0.00646404,0.00305101],[0.00584278,-0.00445833,-0.00216853,-0.00022111]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 14.31
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = 15.16
! PDep reaction: PDepNetwork #2272 ! Flux pairs: C3H3(6822), C#CC(5272); CH2CO(28), HCCO(21); CH2CO(28)+C3H3(6822)(+M)=HCCO(21)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.346e+01 -3.286e-01 -1.716e-01 -5.102e-02 / CHEB/ 1.819e+01 3.009e-01 1.373e-01 2.249e-02 / CHEB/ 2.994e-01 -7.107e-03 1.424e-02 1.951e-02 / CHEB/ 1.218e-01 2.746e-02 1.260e-02 3.405e-03 / CHEB/ 4.128e-02 9.118e-03 6.464e-03 3.051e-03 / CHEB/ 5.843e-03 -4.458e-03 -2.169e-03 -2.211e-04 /
34877. CH2O(20) + C3H3(6822) ⇔ HCO(17) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+1.9+3.7+4.7
Arrhenius(A=(0.00605048,'m^3/(mol*s)'), n=2.71788, Ea=(77.6267,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.25847281833491215, var=21.74124804859797, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32
G298 (kcal/mol) = -3.62
! Template reaction: H_Abstraction ! Flux pairs: CH2O(20), HCO(17); C3H3(6822), C#CC(5272); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_Sp-6R!H=1C ! Multiplied by reaction path degeneracy 2.0 CH2O(20)+C3H3(6822)=HCO(17)+C#CC(5272) 6.050480e+03 2.718 18.553
34971. CH3O(27) + C#CC(5272) ⇔ CH3OH(26) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.4+5.9
Arrhenius(A=(2.08284,'m^3/(mol*s)'), n=1.89095, Ea=(27.1224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24859491429658426, var=0.1997318645763789, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-3O-R_N-6R!H->O',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-3O-R_N-6R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -14.09
! Template reaction: H_Abstraction ! Flux pairs: CH3O(27), CH3OH(26); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_N-Sp-5R!H-4BrCFNO_3BrHINO-u1_3BrHINO->O_N-4BrCFNO->N_N-5R!H->O_1CNO->C_Ext-3O-R_N-6R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+C#CC(5272)=CH3OH(26)+C3H3(6822) 2.082840e+06 1.891 6.482
34972. CH2OH(33) + C#CC(5272) ⇔ CH3OH(26) + C3H3(6822) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.0+4.6
Arrhenius(A=(0.0268241,'m^3/(mol*s)'), n=2.18017, Ea=(39.2653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1717925468561965, var=5.9164265511719085, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_N-4CNOS->C_N-4NOS->N_4OS->O_Ext-1C-R_5R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_N-4CNOS->C_N-4NOS->N_4OS->O_Ext-1C-R_5R!H->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -4.30
! Template reaction: H_Abstraction ! Flux pairs: CH2OH(33), CH3OH(26); C#CC(5272), C3H3(6822); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_N-4CNOS->C_N-4NOS->N_4OS->O_Ext-1C-R_5R!H->C ! Multiplied by reaction path degeneracy 3.0 CH2OH(33)+C#CC(5272)=CH3OH(26)+C3H3(6822) 2.682414e+04 2.180 9.385
34977. C2H6(31) + C3H3(6822) ⇔ C2H5(32) + C#CC(5272) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+2.2+4.1+5.2
Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] family: H_Abstraction""")
H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 8.24
! Template reaction: H_Abstraction ! Flux pairs: C2H6(31), C2H5(32); C3H3(6822), C#CC(5272); ! Matched reaction 866 C3H3-3 + C2H6 <=> C3H4-3 + C2H5 in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi ! ->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing] ! family: H_Abstraction C2H6(31)+C3H3(6822)=C2H5(32)+C#CC(5272) 4.464000e-02 4.340 15.900
35076. CHF2(82) + S(427) ⇔ CH2F2(41) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(1.11126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -62.86
S298 (cal/mol*K) = -11.10
G298 (kcal/mol) = -59.55
! Template reaction: Disproportionation ! Flux pairs: CHF2(82), CH2F2(41); S(427), S(1838); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(427)=CH2F2(41)+S(1838) 6.000000e+12 -0.000 0.266
35325. HO2(13) + C3H3(6822) ⇔ O2(4) + C#CC(5272) PDepNetwork #2347
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3-0.8+1.2+2.2
log10(k(10 bar)/[mole,m,s]) -6.3-0.8+1.2+2.2
Chebyshev(coeffs=[[0.587753,-0.00758309,-0.00525847,-0.0029016],[7.98194,0.00331156,0.00229036,0.00125827],[0.190207,0.000784851,0.000544876,0.00030123],[0.0559564,0.000482749,0.000334779,0.000184745],[0.0124666,0.000195725,0.000136015,7.53185e-05],[-0.00110844,8.09267e-05,5.63319e-05,3.12793e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66
! PDep reaction: PDepNetwork #2347 ! Flux pairs: C3H3(6822), C#CC(5272); HO2(13), O2(4); HO2(13)+C3H3(6822)(+M)=O2(4)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.878e-01 -7.583e-03 -5.258e-03 -2.902e-03 / CHEB/ 7.982e+00 3.312e-03 2.290e-03 1.258e-03 / CHEB/ 1.902e-01 7.849e-04 5.449e-04 3.012e-04 / CHEB/ 5.596e-02 4.827e-04 3.348e-04 1.847e-04 / CHEB/ 1.247e-02 1.957e-04 1.360e-04 7.532e-05 / CHEB/ -1.108e-03 8.093e-05 5.633e-05 3.128e-05 /
35375. CF3(45) + CF3CCH(84) ⇔ F(37) + S(2612) PDepNetwork #583
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.0-13.2-6.4-2.9
log10(k(10 bar)/[mole,m,s]) -32.0-13.2-6.4-2.9
Chebyshev(coeffs=[[-23.0234,-0.00921733,-0.00636085,-0.00348162],[27.5179,0.0118265,0.00814941,0.00444956],[0.592042,-0.00196605,-0.00133821,-0.000715423],[0.188019,-0.00113381,-0.000788553,-0.000437228],[0.0680181,0.000117024,7.76415e-05,3.96274e-05],[0.0253393,0.000221154,0.000153739,8.51781e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 78.80
S298 (cal/mol*K) = 1.18
G298 (kcal/mol) = 78.45
! PDep reaction: PDepNetwork #583 ! Flux pairs: CF3CCH(84), S(2612); CF3(45), F(37); CF3(45)+CF3CCH(84)(+M)=F(37)+S(2612)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.302e+01 -9.217e-03 -6.361e-03 -3.482e-03 / CHEB/ 2.752e+01 1.183e-02 8.149e-03 4.450e-03 / CHEB/ 5.920e-01 -1.966e-03 -1.338e-03 -7.154e-04 / CHEB/ 1.880e-01 -1.134e-03 -7.886e-04 -4.372e-04 / CHEB/ 6.802e-02 1.170e-04 7.764e-05 3.963e-05 / CHEB/ 2.534e-02 2.212e-04 1.537e-04 8.518e-05 /
35469. BR(90) + S(1838) ⇔ CH2(S)(25) + S(144) PDepNetwork #703
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.2-12.7-5.4-1.9
log10(k(10 bar)/[mole,m,s]) -35.2-12.7-5.4-1.9
Chebyshev(coeffs=[[-26.1926,-0.00319797,-0.00221975,-0.00122679],[32.6122,-0.0032385,-0.00224551,-0.00123885],[-0.0675668,-0.000278882,-0.000192646,-0.000105618],[-0.0983549,0.0014682,0.00101808,0.000561737],[-0.0720038,0.00132379,0.000917078,0.000505211],[-0.0464848,0.00033613,0.000232556,0.000127835]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = 11.42
G298 (kcal/mol) = 97.98
! PDep reaction: PDepNetwork #703 ! Flux pairs: S(1838), S(144); BR(90), CH2(S)(25); BR(90)+S(1838)(+M)=CH2(S)(25)+S(144)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.619e+01 -3.198e-03 -2.220e-03 -1.227e-03 / CHEB/ 3.261e+01 -3.239e-03 -2.246e-03 -1.239e-03 / CHEB/ -6.757e-02 -2.789e-04 -1.926e-04 -1.056e-04 / CHEB/ -9.835e-02 1.468e-03 1.018e-03 5.617e-04 / CHEB/ -7.200e-02 1.324e-03 9.171e-04 5.052e-04 / CHEB/ -4.648e-02 3.361e-04 2.326e-04 1.278e-04 /
35699. CF3(45) + S(787) ⇔ CHF3(42) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.9
Arrhenius(A=(1.44822e-12,'m^3/(mol*s)'), n=5.70304, Ea=(4.12858,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -22.94
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = -22.80
! Template reaction: H_Abstraction ! Flux pairs: CF3(45), CHF3(42); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_E ! xt-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_Sp-7R!H=1C_N-8R!H->Br_N-8CClF->F ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(787)=CHF3(42)+S(965) 1.448224e-06 5.703 0.987
22552. O2(4) + S(4420) ⇔ S(985) PDepNetwork #1538
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.1-0.8+1.3+2.4
log10(k(10 bar)/[mole,m,s]) -7.1-0.8+1.3+2.3
Chebyshev(coeffs=[[-0.32616,-0.0973597,-0.0619075,-0.029187],[9.35561,0.108693,0.0671288,0.0297536],[-0.0648687,-0.0198176,-0.010419,-0.00284768],[-0.00281412,0.000120688,-0.000472728,-0.000723525],[0.000616753,0.00596727,0.00385334,0.0018628],[-0.00217737,0.00154435,0.00116269,0.000721789]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -9.48
! PDep reaction: PDepNetwork #1538 ! Flux pairs: O2(4), S(985); S(4420), S(985); O2(4)+S(4420)(+M)=S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.262e-01 -9.736e-02 -6.191e-02 -2.919e-02 / CHEB/ 9.356e+00 1.087e-01 6.713e-02 2.975e-02 / CHEB/ -6.487e-02 -1.982e-02 -1.042e-02 -2.848e-03 / CHEB/ -2.814e-03 1.207e-04 -4.727e-04 -7.235e-04 / CHEB/ 6.168e-04 5.967e-03 3.853e-03 1.863e-03 / CHEB/ -2.177e-03 1.544e-03 1.163e-03 7.218e-04 / DUPLICATE
22578. O2(4) + S(4420) ⇔ S(985) PDepNetwork #1537
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.8+4.2+3.7+3.3
log10(k(10 bar)/[mole,m,s]) +5.0+4.9+4.6+4.2
Chebyshev(coeffs=[[10.2342,0.942394,-0.115346,0.00303354],[-0.720963,0.950366,0.0223956,-0.0248705],[-0.39374,0.163864,0.0713148,0.00439905],[-0.127191,-0.0303311,0.0183486,0.0103387],[-0.0639999,-0.0181882,-0.000534588,0.0028418],[-0.0469483,-0.00603883,0.000828858,0.000790075]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -20.12
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -9.48
! PDep reaction: PDepNetwork #1537 ! Flux pairs: O2(4), S(985); S(4420), S(985); O2(4)+S(4420)(+M)=S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 9.424e-01 -1.153e-01 3.034e-03 / CHEB/ -7.210e-01 9.504e-01 2.240e-02 -2.487e-02 / CHEB/ -3.937e-01 1.639e-01 7.131e-02 4.399e-03 / CHEB/ -1.272e-01 -3.033e-02 1.835e-02 1.034e-02 / CHEB/ -6.400e-02 -1.819e-02 -5.346e-04 2.842e-03 / CHEB/ -4.695e-02 -6.039e-03 8.289e-04 7.901e-04 / DUPLICATE
36348. S(985) ⇔ S(5883) PDepNetwork #2472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.1+5.8+5.5+4.7
log10(k(10 bar)/[mole,m,s]) +2.3+5.6+5.8+5.4
Chebyshev(coeffs=[[2.37051,-0.510811,-0.196203,0.0358358],[3.5439,1.62006,0.0791152,-0.0330526],[-1.05024,0.584634,0.148255,0.0118325],[-0.534037,0.201203,0.0699736,0.0226106],[-0.220256,0.110981,0.0275703,0.00996662],[-0.111733,0.0621514,0.0208425,0.00493398]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.81
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -8.96
! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), S(5883); S(985)(+M)=S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.371e+00 -5.108e-01 -1.962e-01 3.584e-02 / CHEB/ 3.544e+00 1.620e+00 7.912e-02 -3.305e-02 / CHEB/ -1.050e+00 5.846e-01 1.483e-01 1.183e-02 / CHEB/ -5.340e-01 2.012e-01 6.997e-02 2.261e-02 / CHEB/ -2.203e-01 1.110e-01 2.757e-02 9.967e-03 / CHEB/ -1.117e-01 6.215e-02 2.084e-02 4.934e-03 /
36351. S(985) ⇔ S(6375) PDepNetwork #2472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+6.3+6.1+5.4
log10(k(10 bar)/[mole,m,s]) +3.9+6.9+7.1+6.7
Chebyshev(coeffs=[[3.2761,1.04546,-0.158799,0.00547464],[3.07429,1.19369,0.00263545,-0.0483145],[-0.908912,0.514141,0.0522976,0.000121786],[-0.495707,0.19314,0.0262783,0.00795239],[-0.26717,0.080552,0.0110615,-0.00196893],[-0.148104,0.0353142,0.00824925,-0.00338473]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -7.39
! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), S(6375); S(985)(+M)=S(6375)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.276e+00 1.045e+00 -1.588e-01 5.475e-03 / CHEB/ 3.074e+00 1.194e+00 2.635e-03 -4.831e-02 / CHEB/ -9.089e-01 5.141e-01 5.230e-02 1.218e-04 / CHEB/ -4.957e-01 1.931e-01 2.628e-02 7.952e-03 / CHEB/ -2.672e-01 8.055e-02 1.106e-02 -1.969e-03 / CHEB/ -1.481e-01 3.531e-02 8.249e-03 -3.385e-03 /
36390. S(985) ⇔ CF2O2(848) + C2H3(29) PDepNetwork #2472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.5-11.5-4.3-1.0
log10(k(10 bar)/[mole,m,s]) -32.5-10.5-3.3-0.0
Chebyshev(coeffs=[[-30.5088,1.99259,-0.00514784,-0.00284731],[31.7022,0.00454771,0.00315289,0.00173909],[-0.0513024,-0.00174994,-0.00121143,-0.000666565],[-0.0985855,0.000635662,0.000440099,0.000242203],[-0.142942,0.00113378,0.000787316,0.000435447],[-0.104747,0.000760936,0.000528415,0.00029226]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 102.02
S298 (cal/mol*K) = 44.28
G298 (kcal/mol) = 88.82
! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), CF2O2(848); S(985), C2H3(29); S(985)(+M)=CF2O2(848)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.051e+01 1.993e+00 -5.148e-03 -2.847e-03 / CHEB/ 3.170e+01 4.548e-03 3.153e-03 1.739e-03 / CHEB/ -5.130e-02 -1.750e-03 -1.211e-03 -6.666e-04 / CHEB/ -9.859e-02 6.357e-04 4.401e-04 2.422e-04 / CHEB/ -1.429e-01 1.134e-03 7.873e-04 4.354e-04 / CHEB/ -1.047e-01 7.609e-04 5.284e-04 2.923e-04 /
36610. S(161) ⇔ OH(2) + S(130) PDepNetwork #520
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.7-4.7+1.4+4.1
log10(k(10 bar)/[mole,m,s]) -26.4-4.6+1.9+4.8
Chebyshev(coeffs=[[-23.6412,-0.255023,-0.373522,0.0463351],[30.1291,1.49786,0.0345838,-0.0787286],[-0.508889,0.431234,0.130174,-0.0194008],[-0.406686,0.0272769,0.0587772,0.0123642],[-0.181222,-0.0804425,0.00726967,0.0144202],[-0.0442366,-0.0635812,-0.011417,0.00552857]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 94.11
S298 (cal/mol*K) = 41.70
G298 (kcal/mol) = 81.69
! PDep reaction: PDepNetwork #520 ! Flux pairs: S(161), OH(2); S(161), S(130); S(161)(+M)=OH(2)+S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.364e+01 -2.550e-01 -3.735e-01 4.634e-02 / CHEB/ 3.013e+01 1.498e+00 3.458e-02 -7.873e-02 / CHEB/ -5.089e-01 4.312e-01 1.302e-01 -1.940e-02 / CHEB/ -4.067e-01 2.728e-02 5.878e-02 1.236e-02 / CHEB/ -1.812e-01 -8.044e-02 7.270e-03 1.442e-02 / CHEB/ -4.424e-02 -6.358e-02 -1.142e-02 5.529e-03 /
30884. O2(157) + S(4579) ⇔ CF3(45) + S(8847) PDepNetwork #2077
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.5-3.2+1.1+3.3
log10(k(10 bar)/[mole,m,s]) -15.5-3.2+1.1+3.3
Chebyshev(coeffs=[[-7.5866,-0.00573165,-0.0039782,-0.00219845],[17.7776,0.00258264,0.00178881,0.000985118],[0.329424,0.000118319,8.35268e-05,4.74451e-05],[0.0528342,0.000396703,0.000275204,0.000151958],[-0.0169579,0.00028736,0.000199579,0.000110411],[-0.0304183,0.000188803,0.000131145,7.25666e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 44.54
S298 (cal/mol*K) = 7.80
G298 (kcal/mol) = 42.22
! PDep reaction: PDepNetwork #2077 ! Flux pairs: S(4579), S(8847); O2(157), CF3(45); O2(157)+S(4579)(+M)=CF3(45)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.587e+00 -5.732e-03 -3.978e-03 -2.198e-03 / CHEB/ 1.778e+01 2.583e-03 1.789e-03 9.851e-04 / CHEB/ 3.294e-01 1.183e-04 8.353e-05 4.745e-05 / CHEB/ 5.283e-02 3.967e-04 2.752e-04 1.520e-04 / CHEB/ -1.696e-02 2.874e-04 1.996e-04 1.104e-04 / CHEB/ -3.042e-02 1.888e-04 1.311e-04 7.257e-05 /
34889. O2(4) + C3H3(6822) ⇔ S(8847) PDepNetwork #2285
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.0+3.7+3.4
log10(k(10 bar)/[mole,m,s]) +4.6+4.7+4.5+4.4
Chebyshev(coeffs=[[9.93491,0.950587,-0.12826,-0.000822748],[-0.369203,0.892479,0.0258432,-0.0246835],[-0.270936,0.160982,0.0656406,0.00560523],[-0.0674269,-0.0224903,0.0161784,0.00907592],[-0.0238274,-0.0141604,-0.00095415,0.00144364],[-0.0263883,0.00157416,0.00103301,-0.000260094]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -34.18
G298 (kcal/mol) = -9.79
! PDep reaction: PDepNetwork #2285 ! Flux pairs: O2(4), S(8847); C3H3(6822), S(8847); O2(4)+C3H3(6822)(+M)=S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.935e+00 9.506e-01 -1.283e-01 -8.227e-04 / CHEB/ -3.692e-01 8.925e-01 2.584e-02 -2.468e-02 / CHEB/ -2.709e-01 1.610e-01 6.564e-02 5.605e-03 / CHEB/ -6.743e-02 -2.249e-02 1.618e-02 9.076e-03 / CHEB/ -2.383e-02 -1.416e-02 -9.541e-04 1.444e-03 / CHEB/ -2.639e-02 1.574e-03 1.033e-03 -2.601e-04 /
27460. S(4579) ⇔ S(7874) PDepNetwork #1816
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.1+2.1+5.3+6.7
log10(k(10 bar)/[mole,m,s]) -9.2+2.2+5.8+7.4
Chebyshev(coeffs=[[-7.92787,0.347798,-0.137405,-0.0346206],[15.8853,0.841913,-0.0527949,0.0131275],[-0.345511,0.480233,-0.00987715,-0.00744596],[-0.228122,0.163982,0.0159679,-0.0130425],[-0.103511,0.0222621,0.0226039,-0.00271594],[-0.0403907,-0.00561475,0.0116726,0.00453141]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 17.02
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = 17.56
! PDep reaction: PDepNetwork #1816 ! Flux pairs: S(4579), S(7874); S(4579)(+M)=S(7874)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.928e+00 3.478e-01 -1.374e-01 -3.462e-02 / CHEB/ 1.589e+01 8.419e-01 -5.279e-02 1.313e-02 / CHEB/ -3.455e-01 4.802e-01 -9.877e-03 -7.446e-03 / CHEB/ -2.281e-01 1.640e-01 1.597e-02 -1.304e-02 / CHEB/ -1.035e-01 2.226e-02 2.260e-02 -2.716e-03 / CHEB/ -4.039e-02 -5.615e-03 1.167e-02 4.531e-03 /
36768. H(8) + C3H3(6822) ⇔ CH2(S)(25) + C2H2(23) PDepNetwork #2526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.3+2.6+4.2+5.0
log10(k(10 bar)/[mole,m,s]) -2.7+2.5+4.2+5.0
Chebyshev(coeffs=[[4.15243,-0.489414,-0.213189,-0.0347975],[7.30926,0.424442,0.160451,0.00549508],[0.0677712,0.0796723,0.0501236,0.0192614],[-0.00691633,-0.00997826,0.00242101,0.0069856],[-0.00933168,-0.0171811,-0.0071217,-0.000255777],[-0.00332847,-0.00745006,-0.0045156,-0.00168749]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.78
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 19.24
! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), C2H2(23); H(8), CH2(S)(25); H(8)+C3H3(6822)(+M)=CH2(S)(25)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.152e+00 -4.894e-01 -2.132e-01 -3.480e-02 / CHEB/ 7.309e+00 4.244e-01 1.605e-01 5.495e-03 / CHEB/ 6.777e-02 7.967e-02 5.012e-02 1.926e-02 / CHEB/ -6.916e-03 -9.978e-03 2.421e-03 6.986e-03 / CHEB/ -9.332e-03 -1.718e-02 -7.122e-03 -2.558e-04 / CHEB/ -3.328e-03 -7.450e-03 -4.516e-03 -1.687e-03 /
36769. H(8) + C3H3(6822) ⇔ CH3(19) + C2H(22) PDepNetwork #2526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.1+2.3+4.6+5.7
log10(k(10 bar)/[mole,m,s]) -5.2+2.2+4.6+5.7
Chebyshev(coeffs=[[1.68655,-0.172508,-0.104647,-0.0446833],[10.8975,0.140446,0.0819675,0.0318743],[-0.115881,0.0272988,0.0184404,0.0096605],[-0.0487522,-0.000868468,0.000267551,0.000900173],[-0.0174885,-0.00478509,-0.00277446,-0.00105196],[-0.00602522,-0.00215655,-0.00143488,-0.000733258]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 34.53
S298 (cal/mol*K) = 9.29
G298 (kcal/mol) = 31.76
! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), C2H(22); H(8), CH3(19); H(8)+C3H3(6822)(+M)=CH3(19)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.687e+00 -1.725e-01 -1.046e-01 -4.468e-02 / CHEB/ 1.090e+01 1.404e-01 8.197e-02 3.187e-02 / CHEB/ -1.159e-01 2.730e-02 1.844e-02 9.661e-03 / CHEB/ -4.875e-02 -8.685e-04 2.676e-04 9.002e-04 / CHEB/ -1.749e-02 -4.785e-03 -2.774e-03 -1.052e-03 / CHEB/ -6.025e-03 -2.157e-03 -1.435e-03 -7.333e-04 /
36770. H(8) + C3H3(6822) ⇔ CH2(S)(25) + H2CC(24) PDepNetwork #2526
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.3-5.6-1.2+0.9
log10(k(10 bar)/[mole,m,s]) -19.3-5.6-1.2+0.9
Chebyshev(coeffs=[[-11.7045,-0.0203878,-0.0140377,-0.00765446],[20.172,-0.00995983,-0.00674239,-0.00357053],[-0.243518,-0.0101678,-0.00690051,-0.00367042],[-0.0890251,-0.00625884,-0.00423254,-0.0022373],[-0.0319462,-0.0026214,-0.00175227,-0.000907174],[-0.0120814,-0.000267788,-0.000153892,-5.59905e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 64.77
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = 61.80
! PDep reaction: PDepNetwork #2526 ! Flux pairs: C3H3(6822), H2CC(24); H(8), CH2(S)(25); H(8)+C3H3(6822)(+M)=CH2(S)(25)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.170e+01 -2.039e-02 -1.404e-02 -7.654e-03 / CHEB/ 2.017e+01 -9.960e-03 -6.742e-03 -3.571e-03 / CHEB/ -2.435e-01 -1.017e-02 -6.901e-03 -3.670e-03 / CHEB/ -8.903e-02 -6.259e-03 -4.233e-03 -2.237e-03 / CHEB/ -3.195e-02 -2.621e-03 -1.752e-03 -9.072e-04 / CHEB/ -1.208e-02 -2.678e-04 -1.539e-04 -5.599e-05 /
36799. CF2O2(848) + C2H5(32) ⇔ S(2391) + C2H4(30) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=1.98909e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -71.97
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -70.12
! Template reaction: Disproportionation ! Flux pairs: CF2O2(848), S(2391); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_5BrCClOS->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 CF2O2(848)+C2H5(32)=S(2391)+C2H4(30) 8.670000e+12 0.000 0.000
34892. O2(4) + C3H3(6822) ⇔ S(9794) PDepNetwork #2285
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.2+4.5+4.5+4.5
log10(k(10 bar)/[mole,m,s]) +3.7+4.3+4.4+4.5
Chebyshev(coeffs=[[9.90954,-0.672812,-0.202623,-0.00214642],[0.687104,0.685069,0.153006,-0.0318772],[-0.0903012,0.0244937,0.0566983,0.0239359],[-0.0353455,-0.0475224,-0.00978115,0.00828256],[0.0200537,-0.00754,-0.00805882,-0.00246242],[0.0211382,0.0062937,0.00131065,-0.000990666]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -0.60
! PDep reaction: PDepNetwork #2285 ! Flux pairs: O2(4), S(9794); C3H3(6822), S(9794); O2(4)+C3H3(6822)(+M)=S(9794)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.910e+00 -6.728e-01 -2.026e-01 -2.146e-03 / CHEB/ 6.871e-01 6.851e-01 1.530e-01 -3.188e-02 / CHEB/ -9.030e-02 2.449e-02 5.670e-02 2.394e-02 / CHEB/ -3.535e-02 -4.752e-02 -9.781e-03 8.283e-03 / CHEB/ 2.005e-02 -7.540e-03 -8.059e-03 -2.462e-03 / CHEB/ 2.114e-02 6.294e-03 1.311e-03 -9.907e-04 / DUPLICATE
34925. O2(4) + C3H3(6822) ⇔ S(9794) PDepNetwork #2284
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+2.4+2.0+1.7
log10(k(10 bar)/[mole,m,s]) +2.5+3.1+2.9+2.6
Chebyshev(coeffs=[[7.77249,0.93871,-0.16732,-0.0234797],[0.204726,0.964989,0.0627907,-0.0103583],[-0.320986,0.129583,0.0712865,0.00971353],[-0.181974,-0.0399914,0.0170167,0.0121174],[-0.0532119,-0.018112,-0.000647051,0.00268061],[0.0116575,-0.00134543,-0.000662093,-0.000448236]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -36.91
G298 (kcal/mol) = -0.60
! PDep reaction: PDepNetwork #2284 ! Flux pairs: O2(4), S(9794); C3H3(6822), S(9794); O2(4)+C3H3(6822)(+M)=S(9794)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.772e+00 9.387e-01 -1.673e-01 -2.348e-02 / CHEB/ 2.047e-01 9.650e-01 6.279e-02 -1.036e-02 / CHEB/ -3.210e-01 1.296e-01 7.129e-02 9.714e-03 / CHEB/ -1.820e-01 -3.999e-02 1.702e-02 1.212e-02 / CHEB/ -5.321e-02 -1.811e-02 -6.471e-04 2.681e-03 / CHEB/ 1.166e-02 -1.345e-03 -6.621e-04 -4.482e-04 / DUPLICATE
36980. S(9794) ⇔ S(8847) PDepNetwork #2547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.7+9.3+8.6+7.7
log10(k(10 bar)/[mole,m,s]) +9.5+10.3+9.9+9.3
Chebyshev(coeffs=[[8.08153,2.01847,-0.162493,-0.0318629],[0.395666,0.837675,0.117361,0.0103212],[-0.728974,0.331635,0.0481101,-0.000949687],[-0.419061,0.14521,0.0324868,-0.0029243],[-0.216423,0.0618183,0.0131496,0.000252891],[-0.085401,0.0227559,-0.00114977,0.000297337]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = -9.19
! PDep reaction: PDepNetwork #2547 ! Flux pairs: S(9794), S(8847); S(9794)(+M)=S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.082e+00 2.018e+00 -1.625e-01 -3.186e-02 / CHEB/ 3.957e-01 8.377e-01 1.174e-01 1.032e-02 / CHEB/ -7.290e-01 3.316e-01 4.811e-02 -9.497e-04 / CHEB/ -4.191e-01 1.452e-01 3.249e-02 -2.924e-03 / CHEB/ -2.164e-01 6.182e-02 1.315e-02 2.529e-04 / CHEB/ -8.540e-02 2.276e-02 -1.150e-03 2.973e-04 /
36996. CH3(19) + C3H3(6822) ⇔ CH2(S)(25) + C#CC(5272) PDepNetwork #2263
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.3-0.6+1.6+2.7
log10(k(10 bar)/[mole,m,s]) -7.8-0.8+1.6+2.7
Chebyshev(coeffs=[[-0.583998,-0.581124,-0.240286,-0.0296022],[9.84333,0.457498,0.15847,-0.00626352],[0.108765,0.149495,0.074522,0.0168034],[-0.03673,0.0015768,0.0152138,0.0141597],[-0.0410116,-0.0285258,-0.00845381,0.00332902],[-0.0187182,-0.0187574,-0.0109056,-0.00310855]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 27.57
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = 28.40
! PDep reaction: PDepNetwork #2263 ! Flux pairs: C3H3(6822), C#CC(5272); CH3(19), CH2(S)(25); CH3(19)+C3H3(6822)(+M)=CH2(S)(25)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.840e-01 -5.811e-01 -2.403e-01 -2.960e-02 / CHEB/ 9.843e+00 4.575e-01 1.585e-01 -6.264e-03 / CHEB/ 1.088e-01 1.495e-01 7.452e-02 1.680e-02 / CHEB/ -3.673e-02 1.577e-03 1.521e-02 1.416e-02 / CHEB/ -4.101e-02 -2.853e-02 -8.454e-03 3.329e-03 / CHEB/ -1.872e-02 -1.876e-02 -1.091e-02 -3.109e-03 /
36997. CH3(19) + C3H3(6822) ⇔ C2H(22) + C2H5(32) PDepNetwork #2263
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.5-2.6+0.5+2.0
log10(k(10 bar)/[mole,m,s]) -12.8-2.7+0.5+2.0
Chebyshev(coeffs=[[-5.50155,-0.337962,-0.177234,-0.0521767],[14.6199,0.286096,0.138204,0.0291914],[-0.0861815,0.0779761,0.0472815,0.0196148],[-0.0605547,-0.009678,0.000531478,0.00573398],[-0.0345947,-0.0194685,-0.00975583,-0.00214349],[-0.0148207,-0.00899892,-0.0064697,-0.00352684]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 45.11
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = 44.50
! PDep reaction: PDepNetwork #2263 ! Flux pairs: C3H3(6822), C2H5(32); CH3(19), C2H(22); CH3(19)+C3H3(6822)(+M)=C2H(22)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.502e+00 -3.380e-01 -1.772e-01 -5.218e-02 / CHEB/ 1.462e+01 2.861e-01 1.382e-01 2.919e-02 / CHEB/ -8.618e-02 7.798e-02 4.728e-02 1.961e-02 / CHEB/ -6.055e-02 -9.678e-03 5.315e-04 5.734e-03 / CHEB/ -3.459e-02 -1.947e-02 -9.756e-03 -2.143e-03 / CHEB/ -1.482e-02 -8.999e-03 -6.470e-03 -3.527e-03 /
37031. H(8) + C2H2O(215) ⇔ H2(10) + HCCO(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.48466e+06,'m^3/(mol*s)'), n=1.14661e-08, Ea=(0.992162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=2.2011118793046898e-08, var=0.4209386671949848, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O""")
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -48.47
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-1CN-R_Sp-5R!H-1CN_N-4BrHO->O H(8)+C2H2O(215)=H2(10)+HCCO(21) 1.484660e+12 0.000 0.237
37047. HO2(13) + C3H3(6822) ⇔ H(8) + S(8847) PDepNetwork #2346
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.2-7.8-3.7-1.4
log10(k(10 bar)/[mole,m,s]) -18.2-7.8-3.7-1.4
Chebyshev(coeffs=[[-10.1968,-0.00880697,-0.00609182,-0.00334738],[15.1441,0.00585014,0.00404239,0.0022174],[0.805273,0.003601,0.00248232,0.0013562],[0.233328,-0.00110523,-0.000756102,-0.00040777],[0.0706673,-0.00104007,-0.000714014,-0.000387384],[0.0244637,0.000611798,0.000417848,0.000224713]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = -12.49
G298 (kcal/mol) = 32.91
! PDep reaction: PDepNetwork #2346 ! Flux pairs: C3H3(6822), S(8847); HO2(13), H(8); HO2(13)+C3H3(6822)(+M)=H(8)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.020e+01 -8.807e-03 -6.092e-03 -3.347e-03 / CHEB/ 1.514e+01 5.850e-03 4.042e-03 2.217e-03 / CHEB/ 8.053e-01 3.601e-03 2.482e-03 1.356e-03 / CHEB/ 2.333e-01 -1.105e-03 -7.561e-04 -4.078e-04 / CHEB/ 7.067e-02 -1.040e-03 -7.140e-04 -3.874e-04 / CHEB/ 2.446e-02 6.118e-04 4.178e-04 2.247e-04 /
37061. CH2(S)(25) + CH4(3) ⇔ H(8) + C2H5(32) PDepNetwork #2548
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.4+2.3+3.5+4.3
log10(k(10 bar)/[mole,m,s]) -0.8+2.2+3.5+4.3
Chebyshev(coeffs=[[6.10895,-0.476063,-0.205798,-0.0328304],[4.02501,0.468988,0.175465,0.00535273],[0.514911,0.0507679,0.0474187,0.0256891],[0.146801,-0.0237894,-0.00460988,0.00658567],[0.0391623,-0.0192168,-0.0103172,-0.00248251],[0.011661,-0.00635418,-0.00500729,-0.00292983]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -2.77
! PDep reaction: PDepNetwork #2548 ! Flux pairs: CH4(3), C2H5(32); CH2(S)(25), H(8); CH2(S)(25)+CH4(3)(+M)=H(8)+C2H5(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.109e+00 -4.761e-01 -2.058e-01 -3.283e-02 / CHEB/ 4.025e+00 4.690e-01 1.755e-01 5.353e-03 / CHEB/ 5.149e-01 5.077e-02 4.742e-02 2.569e-02 / CHEB/ 1.468e-01 -2.379e-02 -4.610e-03 6.586e-03 / CHEB/ 3.916e-02 -1.922e-02 -1.032e-02 -2.483e-03 / CHEB/ 1.166e-02 -6.354e-03 -5.007e-03 -2.930e-03 /
31814. O2(4) + S(4420) ⇔ H(8) + S(9115) PDepNetwork #1537
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+3.3+3.5+3.5
log10(k(10 bar)/[mole,m,s]) +0.7+2.8+3.3+3.5
Chebyshev(coeffs=[[7.32843,-1.57212,-0.372503,-0.00185101],[2.51406,1.47847,0.199247,-0.0584381],[-0.205994,0.0774415,0.140515,0.0308963],[-0.111989,-0.0358417,0.0139318,0.0182106],[0.00223323,0.0328996,-0.00027574,-0.000418008],[0.00746608,0.0160641,0.00539508,0.000219589]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.00
S298 (cal/mol*K) = -16.31
G298 (kcal/mol) = 4.86
! PDep reaction: PDepNetwork #1537 ! Flux pairs: S(4420), S(9115); O2(4), H(8); O2(4)+S(4420)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.328e+00 -1.572e+00 -3.725e-01 -1.851e-03 / CHEB/ 2.514e+00 1.478e+00 1.992e-01 -5.844e-02 / CHEB/ -2.060e-01 7.744e-02 1.405e-01 3.090e-02 / CHEB/ -1.120e-01 -3.584e-02 1.393e-02 1.821e-02 / CHEB/ 2.233e-03 3.290e-02 -2.757e-04 -4.180e-04 / CHEB/ 7.466e-03 1.606e-02 5.395e-03 2.196e-04 /
31821. S(5883) ⇔ H(8) + S(9115) PDepNetwork #1986
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.3+5.3+6.7+6.9
log10(k(10 bar)/[mole,m,s]) -1.8+5.4+7.2+7.6
Chebyshev(coeffs=[[-1.39528,-0.101417,-0.36707,0.0187256],[9.48039,1.46244,0.0719357,-0.0614094],[-0.740418,0.316527,0.138455,0.00722711],[-0.364482,0.0619708,0.0513953,0.0126448],[-0.17254,0.0616753,0.0122454,-0.000276261],[-0.0971803,0.0374513,0.0081026,-0.00157125]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 29.93
S298 (cal/mol*K) = 22.25
G298 (kcal/mol) = 23.30
! PDep reaction: PDepNetwork #1986 ! Flux pairs: S(5883), H(8); S(5883), S(9115); S(5883)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.395e+00 -1.014e-01 -3.671e-01 1.873e-02 / CHEB/ 9.480e+00 1.462e+00 7.194e-02 -6.141e-02 / CHEB/ -7.404e-01 3.165e-01 1.385e-01 7.227e-03 / CHEB/ -3.645e-01 6.197e-02 5.140e-02 1.264e-02 / CHEB/ -1.725e-01 6.168e-02 1.225e-02 -2.763e-04 / CHEB/ -9.718e-02 3.745e-02 8.103e-03 -1.571e-03 /
31836. S(6375) ⇔ H(8) + S(9115) PDepNetwork #2120
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+7.0+8.8+9.3
log10(k(10 bar)/[mole,m,s]) +0.4+7.5+9.5+10.2
Chebyshev(coeffs=[[0.527413,1.01668,-0.212362,-0.00353604],[9.66782,0.69042,0.0401632,-0.0287083],[-0.333896,0.158602,0.0823605,0.00533834],[-0.230031,0.0395689,0.0440161,0.00760305],[-0.166385,0.0380156,0.0127973,0.00319025],[-0.0983265,0.0192479,0.00339041,0.00122801]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 29.45
S298 (cal/mol*K) = 25.90
G298 (kcal/mol) = 21.73
! PDep reaction: PDepNetwork #2120 ! Flux pairs: S(6375), H(8); S(6375), S(9115); S(6375)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.274e-01 1.017e+00 -2.124e-01 -3.536e-03 / CHEB/ 9.668e+00 6.904e-01 4.016e-02 -2.871e-02 / CHEB/ -3.339e-01 1.586e-01 8.236e-02 5.338e-03 / CHEB/ -2.300e-01 3.957e-02 4.402e-02 7.603e-03 / CHEB/ -1.664e-01 3.802e-02 1.280e-02 3.190e-03 / CHEB/ -9.833e-02 1.925e-02 3.390e-03 1.228e-03 /
35003. O2(4) + S(6375) ⇔ HO2(13) + S(9115) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+5.7+5.2+4.9
Arrhenius(A=(1.73362e+13,'m^3/(mol*s)'), n=-2.52722, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.020043834452152316, var=5.12317105465127, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -19.72
S298 (cal/mol*K) = 4.21
G298 (kcal/mol) = -20.97
! Template reaction: Disproportionation ! Flux pairs: S(6375), S(9115); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_Sp-2R!H-1R!H_1R!H->C_Ext-1C-R_N-6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(6375)=HO2(13)+S(9115) 1.733620e+19 -2.527 0.000
36405. S(985) ⇔ H(8) + S(9115) PDepNetwork #2472
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.0+4.7+5.8+6.0
log10(k(10 bar)/[mole,m,s]) -0.1+5.1+6.5+6.9
Chebyshev(coeffs=[[-0.0892615,0.33525,-0.340447,-0.00988223],[6.84378,1.47021,0.159046,-0.0406973],[-0.393702,0.122536,0.110809,0.0279329],[-0.185982,-0.0168852,0.0270409,0.00674147],[-0.117406,0.0388766,0.012726,-0.00167863],[-0.0895239,0.0242173,0.00721319,0.00219068]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.12
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 14.34
! PDep reaction: PDepNetwork #2472 ! Flux pairs: S(985), H(8); S(985), S(9115); S(985)(+M)=H(8)+S(9115)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.926e-02 3.353e-01 -3.404e-01 -9.882e-03 / CHEB/ 6.844e+00 1.470e+00 1.590e-01 -4.070e-02 / CHEB/ -3.937e-01 1.225e-01 1.108e-01 2.793e-02 / CHEB/ -1.860e-01 -1.689e-02 2.704e-02 6.741e-03 / CHEB/ -1.174e-01 3.888e-02 1.273e-02 -1.679e-03 / CHEB/ -8.952e-02 2.422e-02 7.213e-03 2.191e-03 /
37227. S(9115) ⇔ CF2O(49) + C2H2O(215) PDepNetwork #2558
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.8+8.7+9.4+9.5
log10(k(10 bar)/[mole,m,s]) +5.3+9.5+10.3+10.4
Chebyshev(coeffs=[[4.67312,1.38932,-0.327213,-0.104151],[5.51592,0.413446,0.205132,0.0496635],[-0.419029,0.153641,0.0833951,0.0271613],[-0.278896,0.0192491,0.016215,0.0105777],[-0.155705,-0.00833465,-0.0011394,0.00278596],[-0.0528466,-0.00310398,-0.00171258,-0.000413111]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -0.19
S298 (cal/mol*K) = 46.36
G298 (kcal/mol) = -14.00
! PDep reaction: PDepNetwork #2558 ! Flux pairs: S(9115), CF2O(49); S(9115), C2H2O(215); S(9115)(+M)=CF2O(49)+C2H2O(215)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.673e+00 1.389e+00 -3.272e-01 -1.042e-01 / CHEB/ 5.516e+00 4.134e-01 2.051e-01 4.966e-02 / CHEB/ -4.190e-01 1.536e-01 8.340e-02 2.716e-02 / CHEB/ -2.789e-01 1.925e-02 1.622e-02 1.058e-02 / CHEB/ -1.557e-01 -8.335e-03 -1.139e-03 2.786e-03 / CHEB/ -5.285e-02 -3.104e-03 -1.713e-03 -4.131e-04 /
37263. CF3(45) + CH3OH(26) ⇔ CHF3(42) + CH3O(27) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+2.2+3.3+4.0
Arrhenius(A=(2.30905e-05,'cm^3/(mol*s)'), n=4.55531, Ea=(15.1242,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.60244, dn = +|- 0.125658, dEa = +|- 0.683827 kJ/molMatched reaction 3567 CF3-2 + CH4O-2 <=> CHF3-2 + CH3O-2 in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_7R!H-u0_7R!H->C] family: H_Abstraction""")
H298 (kcal/mol) = -0.66
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = 0.16
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH3O(27); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.60244, dn = +|- 0.125658, dEa = +|- 0.683827 kJ/molMatched reaction 3567 CF3-2 + CH4O-2 <=> CHF3-2 + CH3O-2 in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_1CClHO->O_Ext-1O-R_7R!H-u0_7R!H->C] ! family: H_Abstraction CF3(45)+CH3OH(26)=CHF3(42)+CH3O(27) 2.309050e-05 4.555 3.615
37264. CF3(45) + CH3OH(26) ⇔ CHF3(42) + CH2OH(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.9+6.7
Arrhenius(A=(0.000135806,'cm^3/(mol*s)'), n=5.11801, Ea=(13.6129,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.10105, dn = +|- 0.0975416, dEa = +|- 0.530818 kJ/molMatched reaction 3598 CF3-2 + CH4O <=> CHF3-2 + CH3O in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_Sp-7O-1C] family: H_Abstraction""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -9.63
! Template reaction: H_Abstraction ! Flux pairs: CH3OH(26), CH2OH(33); CF3(45), CHF3(42); ! Fitted to 50 data points; dA = *|/ 2.10105, dn = +|- 0.0975416, dEa = +|- 0.530818 kJ/molMatched reaction 3598 CF3-2 + CH4O <=> CHF3-2 + CH3O in ! H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClH ! INOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_N-7R!H->F_7BrCClO->O_Sp-7O-1C] ! family: H_Abstraction CF3(45)+CH3OH(26)=CHF3(42)+CH2OH(33) 1.358060e-04 5.118 3.254
31664. CH2Br(969) + S(4420) ⇔ S(5929) PDepNetwork #1574
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+7.0+6.5+6.0
log10(k(10 bar)/[mole,m,s]) +6.2+6.9+6.7+6.3
Chebyshev(coeffs=[[12.4215,-0.39541,-0.162246,0.0708768],[-0.286849,1.03499,-0.111029,-0.0925616],[-0.415443,0.43302,0.0157539,-0.01577],[-0.284614,0.145907,0.0355962,0.00964142],[-0.137406,0.0212789,0.0192235,0.00542877],[-0.0453289,-0.00591579,0.00464878,-0.00137244]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -80.34
S298 (cal/mol*K) = -43.40
G298 (kcal/mol) = -67.40
! PDep reaction: PDepNetwork #1574 ! Flux pairs: CH2Br(969), S(5929); S(4420), S(5929); CH2Br(969)+S(4420)(+M)=S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.242e+01 -3.954e-01 -1.622e-01 7.088e-02 / CHEB/ -2.868e-01 1.035e+00 -1.110e-01 -9.256e-02 / CHEB/ -4.154e-01 4.330e-01 1.575e-02 -1.577e-02 / CHEB/ -2.846e-01 1.459e-01 3.560e-02 9.641e-03 / CHEB/ -1.374e-01 2.128e-02 1.922e-02 5.429e-03 / CHEB/ -4.533e-02 -5.916e-03 4.649e-03 -1.372e-03 /
38085. O2(157) + S(5929) ⇔ O2(4) + S(5929) PDepNetwork #2616
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+3.9+4.8+5.2
log10(k(10 bar)/[mole,m,s]) +1.6+3.9+4.8+5.2
Chebyshev(coeffs=[[8.03713,-0.0063652,-0.00441665,-0.00243957],[3.27495,0.00205175,0.00141937,0.000780078],[0.18738,-0.000777236,-0.00053728,-0.000294916],[0.0389831,0.000245516,0.000169228,9.2441e-05],[0.00414957,0.000127919,8.88394e-05,4.91439e-05],[-0.00185637,9.06115e-05,6.27325e-05,3.45221e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2616 ! Flux pairs: S(5929), S(5929); O2(157), O2(4); O2(157)+S(5929)(+M)=O2(4)+S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.037e+00 -6.365e-03 -4.417e-03 -2.440e-03 / CHEB/ 3.275e+00 2.052e-03 1.419e-03 7.801e-04 / CHEB/ 1.874e-01 -7.772e-04 -5.373e-04 -2.949e-04 / CHEB/ 3.898e-02 2.455e-04 1.692e-04 9.244e-05 / CHEB/ 4.150e-03 1.279e-04 8.884e-05 4.914e-05 / CHEB/ -1.856e-03 9.061e-05 6.273e-05 3.452e-05 / DUPLICATE
38134. O2(157) + S(5929) ⇔ CH2Br(969) + S(985) PDepNetwork #2615
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.6-3.2+0.2+1.9
log10(k(10 bar)/[mole,m,s]) -12.6-3.2+0.2+1.9
Chebyshev(coeffs=[[-5.07756,-0.0241748,-0.0165906,-0.00899615],[13.6457,0.0177955,0.0121169,0.0064821],[0.303492,0.000834733,0.000623068,0.000384059],[0.0830762,0.000517022,0.000357883,0.000196932],[0.0211478,0.000229009,0.000159537,8.86989e-05],[0.00309244,9.57773e-05,6.6885e-05,3.7336e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 37.67
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = 35.38
! PDep reaction: PDepNetwork #2615 ! Flux pairs: S(5929), S(985); O2(157), CH2Br(969); O2(157)+S(5929)(+M)=CH2Br(969)+S(985)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.078e+00 -2.417e-02 -1.659e-02 -8.996e-03 / CHEB/ 1.365e+01 1.780e-02 1.212e-02 6.482e-03 / CHEB/ 3.035e-01 8.347e-04 6.231e-04 3.841e-04 / CHEB/ 8.308e-02 5.170e-04 3.579e-04 1.969e-04 / CHEB/ 2.115e-02 2.290e-04 1.595e-04 8.870e-05 / CHEB/ 3.092e-03 9.578e-05 6.688e-05 3.734e-05 /
38135. O2(157) + S(5929) ⇔ O2(4) + S(5929) PDepNetwork #2615
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.2+3.3+4.5+5.1
log10(k(10 bar)/[mole,m,s]) +0.2+3.2+4.4+5.1
Chebyshev(coeffs=[[6.82604,-0.0258108,-0.0176991,-0.00958425],[4.36222,0.0184651,0.0125527,0.00669659],[0.261997,0.000808098,0.000607731,0.000378418],[0.0721098,0.000433865,0.000300639,0.000165734],[0.0196021,0.000194154,0.000135254,7.51975e-05],[0.00385699,9.57965e-05,6.67331e-05,3.71009e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2615 ! Flux pairs: S(5929), S(5929); O2(157), O2(4); O2(157)+S(5929)(+M)=O2(4)+S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.826e+00 -2.581e-02 -1.770e-02 -9.584e-03 / CHEB/ 4.362e+00 1.847e-02 1.255e-02 6.697e-03 / CHEB/ 2.620e-01 8.081e-04 6.077e-04 3.784e-04 / CHEB/ 7.211e-02 4.339e-04 3.006e-04 1.657e-04 / CHEB/ 1.960e-02 1.942e-04 1.353e-04 7.520e-05 / CHEB/ 3.857e-03 9.580e-05 6.673e-05 3.710e-05 / DUPLICATE
24547. O2(157) + C#CC(5272) ⇔ OH(2) + S(7035) PDepNetwork #1743
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.3-1.1+1.1+2.2
log10(k(10 bar)/[mole,m,s]) -7.3-1.1+1.1+2.2
Chebyshev(coeffs=[[-0.366918,-0.00660033,-0.00458004,-0.00253005],[9.0545,0.000640959,0.000443547,0.000243898],[0.166468,0.000681531,0.000471577,0.00025927],[0.0413605,0.000280505,0.000194407,0.000107173],[0.0100855,0.000121587,8.44772e-05,4.6763e-05],[-0.00208143,0.000104272,7.23575e-05,3.99724e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = 6.21
G298 (kcal/mol) = -14.65
! PDep reaction: PDepNetwork #1743 ! Flux pairs: C#CC(5272), S(7035); O2(157), OH(2); O2(157)+C#CC(5272)(+M)=OH(2)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.669e-01 -6.600e-03 -4.580e-03 -2.530e-03 / CHEB/ 9.054e+00 6.410e-04 4.435e-04 2.439e-04 / CHEB/ 1.665e-01 6.815e-04 4.716e-04 2.593e-04 / CHEB/ 4.136e-02 2.805e-04 1.944e-04 1.072e-04 / CHEB/ 1.009e-02 1.216e-04 8.448e-05 4.676e-05 / CHEB/ -2.081e-03 1.043e-04 7.236e-05 3.997e-05 /
27523. CO2(16) + C#CC(5272) ⇔ HCO(17) + S(7035) PDepNetwork #1700
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.7-14.4-6.7-3.0
log10(k(10 bar)/[mole,m,s]) -38.0-14.5-6.7-3.0
Chebyshev(coeffs=[[-28.7716,-0.328824,-0.171303,-0.0498113],[34.1555,0.31076,0.146807,0.0281687],[-0.00495447,0.0315049,0.0273947,0.0176444],[-0.0737223,-0.0282047,-0.0115029,0.000332863],[-0.0598063,-0.0160535,-0.0100263,-0.00425004],[-0.0283113,0.000694004,-0.000919374,-0.00161378]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 105.04
S298 (cal/mol*K) = 13.78
G298 (kcal/mol) = 100.93
! PDep reaction: PDepNetwork #1700 ! Flux pairs: C#CC(5272), S(7035); CO2(16), HCO(17); CO2(16)+C#CC(5272)(+M)=HCO(17)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.877e+01 -3.288e-01 -1.713e-01 -4.981e-02 / CHEB/ 3.416e+01 3.108e-01 1.468e-01 2.817e-02 / CHEB/ -4.954e-03 3.150e-02 2.739e-02 1.764e-02 / CHEB/ -7.372e-02 -2.820e-02 -1.150e-02 3.329e-04 / CHEB/ -5.981e-02 -1.605e-02 -1.003e-02 -4.250e-03 / CHEB/ -2.831e-02 6.940e-04 -9.194e-04 -1.614e-03 /
34923. O2(4) + C3H3(6822) ⇔ O(9) + S(7035) PDepNetwork #2284
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.1+2.7+4.4+5.2
log10(k(10 bar)/[mole,m,s]) -2.1+2.7+4.4+5.2
Chebyshev(coeffs=[[4.60202,-0.0763375,-0.04902,-0.0235535],[7.03521,0.0827919,0.052294,0.0242968],[0.0869309,-0.00898962,-0.00495989,-0.00161468],[0.0410415,-0.00182633,-0.00136494,-0.000831967],[0.0127318,0.0015057,0.00108091,0.000624959],[0.00212204,0.00103953,0.000746579,0.000434521]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 20.53
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = 20.80
! PDep reaction: PDepNetwork #2284 ! Flux pairs: C3H3(6822), S(7035); O2(4), O(9); O2(4)+C3H3(6822)(+M)=O(9)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.602e+00 -7.634e-02 -4.902e-02 -2.355e-02 / CHEB/ 7.035e+00 8.279e-02 5.229e-02 2.430e-02 / CHEB/ 8.693e-02 -8.990e-03 -4.960e-03 -1.615e-03 / CHEB/ 4.104e-02 -1.826e-03 -1.365e-03 -8.320e-04 / CHEB/ 1.273e-02 1.506e-03 1.081e-03 6.250e-04 / CHEB/ 2.122e-03 1.040e-03 7.466e-04 4.345e-04 /
34941. HO2(13) + C3H3(6822) ⇔ OH(2) + S(7035) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.8+5.1
Arrhenius(A=(520000,'m^3/(mol*s)'), n=3.98655e-08, Ea=(25.2077,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_N-3R->C_N-2R!H->O_4R!H-u0_N-4R!H->S_3OS->O_N-Sp-2CNS=1R!H',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_N-3R->C_N-2R!H->O_4R!H-u0_N-4R!H->S_3OS->O_N-Sp-2CNS=1R!H""")
H298 (kcal/mol) = -33.11
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = -32.76
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3H3(6822), OH(2); HO2(13), OH(2); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_N-3R->C_N-2R!H->O_4R!H-u0_N-4R!H->S_3OS->O_N-Sp-2CNS=1R!H HO2(13)+C3H3(6822)=OH(2)+S(7035) 5.200000e+11 0.000 6.025
38254. S(7035) ⇔ O(9) + C3H3(6822) PDepNetwork #2641
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.3-11.2-4.3-0.9
log10(k(10 bar)/[mole,m,s]) -31.3-10.2-3.3+0.1
Chebyshev(coeffs=[[-29.6111,1.98998,-0.00691941,-0.0037904],[30.9833,0.0118144,0.00813919,0.00444222],[-0.149739,-0.00196537,-0.00133522,-0.00071146],[-0.0289606,-0.000554528,-0.000388557,-0.000218071],[0.00820383,0.000254387,0.000173159,9.2573e-05],[0.0326766,-0.000217696,-0.000149676,-8.14151e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 98.60
S298 (cal/mol*K) = 28.85
G298 (kcal/mol) = 90.00
! PDep reaction: PDepNetwork #2641 ! Flux pairs: S(7035), O(9); S(7035), C3H3(6822); S(7035)(+M)=O(9)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.961e+01 1.990e+00 -6.919e-03 -3.790e-03 / CHEB/ 3.098e+01 1.181e-02 8.139e-03 4.442e-03 / CHEB/ -1.497e-01 -1.965e-03 -1.335e-03 -7.115e-04 / CHEB/ -2.896e-02 -5.545e-04 -3.886e-04 -2.181e-04 / CHEB/ 8.204e-03 2.544e-04 1.732e-04 9.257e-05 / CHEB/ 3.268e-02 -2.177e-04 -1.497e-04 -8.142e-05 /
34897. O2(4) + C3H3(6822) ⇔ OH(2) + C3H2O(285) PDepNetwork #2285
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.8-0.0+1.9+2.9
log10(k(10 bar)/[mole,m,s]) -4.8-0.0+1.8+2.9
Chebyshev(coeffs=[[2.06999,-0.0917704,-0.0582645,-0.0273864],[7.03905,0.112161,0.0695214,0.0310623],[0.308095,-0.0239387,-0.0130548,-0.00410477],[0.122602,-0.0043882,-0.00356852,-0.00239947],[0.0482077,0.00331709,0.0020818,0.000942904],[0.0168768,0.00170808,0.00123905,0.00073114]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -43.56
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -43.51
! PDep reaction: PDepNetwork #2285 ! Flux pairs: C3H3(6822), C3H2O(285); O2(4), OH(2); O2(4)+C3H3(6822)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.070e+00 -9.177e-02 -5.826e-02 -2.739e-02 / CHEB/ 7.039e+00 1.122e-01 6.952e-02 3.106e-02 / CHEB/ 3.081e-01 -2.394e-02 -1.305e-02 -4.105e-03 / CHEB/ 1.226e-01 -4.388e-03 -3.569e-03 -2.399e-03 / CHEB/ 4.821e-02 3.317e-03 2.082e-03 9.429e-04 / CHEB/ 1.688e-02 1.708e-03 1.239e-03 7.311e-04 / DUPLICATE
34930. O2(4) + C3H3(6822) ⇔ OH(2) + C3H2O(285) PDepNetwork #2284
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.6+0.1+1.9+3.0
log10(k(10 bar)/[mole,m,s]) -3.7+0.1+1.9+3.0
Chebyshev(coeffs=[[3.36318,-0.259433,-0.126802,-0.0315853],[5.37309,0.33067,0.152462,0.0297429],[0.675043,-0.0585847,-0.0161003,0.00647625],[0.19132,-0.0272762,-0.0173143,-0.00691152],[0.030681,0.0054502,0.00166601,-0.000731344],[0.0012182,0.00672744,0.00406246,0.00162067]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -43.56
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -43.51
! PDep reaction: PDepNetwork #2284 ! Flux pairs: C3H3(6822), C3H2O(285); O2(4), OH(2); O2(4)+C3H3(6822)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.363e+00 -2.594e-01 -1.268e-01 -3.159e-02 / CHEB/ 5.373e+00 3.307e-01 1.525e-01 2.974e-02 / CHEB/ 6.750e-01 -5.858e-02 -1.610e-02 6.476e-03 / CHEB/ 1.913e-01 -2.728e-02 -1.731e-02 -6.912e-03 / CHEB/ 3.068e-02 5.450e-03 1.666e-03 -7.313e-04 / CHEB/ 1.218e-03 6.727e-03 4.062e-03 1.621e-03 / DUPLICATE
36643. S(8847) ⇔ OH(2) + C3H2O(285) PDepNetwork #2521
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.7+1.4+4.2+5.6
log10(k(10 bar)/[mole,m,s]) -5.8+2.4+5.2+6.6
Chebyshev(coeffs=[[-5.67607,1.89234,-0.067569,-0.0310352],[12.0124,0.125075,0.0761079,0.0326619],[0.0230961,-0.0238347,-0.0121854,-0.00296602],[0.0364194,-0.00408624,-0.00343898,-0.00237829],[-0.0194502,0.00373767,0.00232111,0.00102427],[-0.0430231,0.00228105,0.00161333,0.000916478]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = 34.03
G298 (kcal/mol) = -33.72
! PDep reaction: PDepNetwork #2521 ! Flux pairs: S(8847), OH(2); S(8847), C3H2O(285); S(8847)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.676e+00 1.892e+00 -6.757e-02 -3.104e-02 / CHEB/ 1.201e+01 1.251e-01 7.611e-02 3.266e-02 / CHEB/ 2.310e-02 -2.383e-02 -1.219e-02 -2.966e-03 / CHEB/ 3.642e-02 -4.086e-03 -3.439e-03 -2.378e-03 / CHEB/ -1.945e-02 3.738e-03 2.321e-03 1.024e-03 / CHEB/ -4.302e-02 2.281e-03 1.613e-03 9.165e-04 /
37009. S(9794) ⇔ OH(2) + C3H2O(285) PDepNetwork #2547
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.1+2.8+5.0+5.9
log10(k(10 bar)/[mole,m,s]) -3.2+3.8+5.9+6.9
Chebyshev(coeffs=[[-3.22862,1.87048,-0.0827459,-0.0394209],[9.88029,0.129899,0.0796066,0.0347221],[-0.0350062,-0.020976,-0.010267,-0.00196154],[-0.117925,0.00152246,0.000350542,-0.000378905],[-0.0708265,0.00688192,0.00447133,0.00218281],[-0.00955483,0.00185488,0.00133979,0.00078565]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -31.96
S298 (cal/mol*K) = 36.76
G298 (kcal/mol) = -42.92
! PDep reaction: PDepNetwork #2547 ! Flux pairs: S(9794), OH(2); S(9794), C3H2O(285); S(9794)(+M)=OH(2)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.229e+00 1.870e+00 -8.275e-02 -3.942e-02 / CHEB/ 9.880e+00 1.299e-01 7.961e-02 3.472e-02 / CHEB/ -3.501e-02 -2.098e-02 -1.027e-02 -1.962e-03 / CHEB/ -1.179e-01 1.522e-03 3.505e-04 -3.789e-04 / CHEB/ -7.083e-02 6.882e-03 4.471e-03 2.183e-03 / CHEB/ -9.555e-03 1.855e-03 1.340e-03 7.857e-04 /
38250. O2(4) + S(7035) ⇔ HO2(13) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+3.0+4.4+5.1
Arrhenius(A=(2.05374e+06,'m^3/(mol*s)'), n=0.224022, Ea=(75.8818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05606756913246103, var=6.684355600619972, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C',), comment="""Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C Multiplied by reaction path degeneracy 4.0""")
H298 (kcal/mol) = -10.45
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -10.75
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); O2(4), HO2(13); ! Estimated from node Root_Ext-4R-R_N-5R!H-u0_N-Sp-2R!H-1R!H_Ext-2R!H-R_6R!H->C ! Multiplied by reaction path degeneracy 4.0 O2(4)+S(7035)=HO2(13)+C3H2O(285) 2.053736e+12 0.224 18.136
51926. H(8) + C3H2O(285) ⇔ S(7035) PDepNetwork #3187
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.5+5.4
log10(k(10 bar)/[mole,m,s]) +6.0+6.6+6.5+6.3
Chebyshev(coeffs=[[10.9797,1.30952,-0.240489,-0.0124117],[0.700597,0.573619,0.143262,-0.0317907],[-0.367783,0.0993159,0.0658776,0.0173109],[-0.117467,-0.0196947,0.00593779,0.0117625],[-0.0107337,-0.0259486,-0.00959671,0.00146347],[0.0168397,-0.0105219,-0.00666327,-0.00209816]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -38.72
S298 (cal/mol*K) = -22.70
G298 (kcal/mol) = -31.95
! PDep reaction: PDepNetwork #3187 ! Flux pairs: H(8), S(7035); C3H2O(285), S(7035); H(8)+C3H2O(285)(+M)=S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.098e+01 1.310e+00 -2.405e-01 -1.241e-02 / CHEB/ 7.006e-01 5.736e-01 1.433e-01 -3.179e-02 / CHEB/ -3.678e-01 9.932e-02 6.588e-02 1.731e-02 / CHEB/ -1.175e-01 -1.969e-02 5.938e-03 1.176e-02 / CHEB/ -1.073e-02 -2.595e-02 -9.597e-03 1.463e-03 / CHEB/ 1.684e-02 -1.052e-02 -6.663e-03 -2.098e-03 /
38407. C3H2O(285) ⇔ CO(15) + C2H2(23) PDepNetwork #2644
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.0-1.5+3.4+5.6
log10(k(10 bar)/[mole,m,s]) -17.0-1.4+3.6+6.0
Chebyshev(coeffs=[[-15.0543,0.267797,-0.0550885,0.0032842],[22.2214,0.46222,-0.0838402,0.000751745],[-0.228095,0.300941,-0.0329502,-0.0071799],[-0.190033,0.147681,0.00323906,-0.00783402],[-0.102851,0.0511168,0.014,-0.00317203],[-0.0464998,0.00777082,0.0102876,0.000923517]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 29.68
G298 (kcal/mol) = -12.39
! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), CO(15); C3H2O(285), C2H2(23); C3H2O(285)(+M)=CO(15)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.505e+01 2.678e-01 -5.509e-02 3.284e-03 / CHEB/ 2.222e+01 4.622e-01 -8.384e-02 7.517e-04 / CHEB/ -2.281e-01 3.009e-01 -3.295e-02 -7.180e-03 / CHEB/ -1.900e-01 1.477e-01 3.239e-03 -7.834e-03 / CHEB/ -1.029e-01 5.112e-02 1.400e-02 -3.172e-03 / CHEB/ -4.650e-02 7.771e-03 1.029e-02 9.235e-04 /
38395. CO(15) + C2H2(23) ⇔ HCO(17) + C2H(22) PDepNetwork #92
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-16.7-8.2-4.0
log10(k(10 bar)/[mole,m,s]) -42.5-16.7-8.2-4.0
Chebyshev(coeffs=[[-33.1216,-0.262116,-0.146172,-0.0511338],[37.7327,0.238924,0.123528,0.0338084],[-0.0754304,0.0270112,0.0226535,0.0149199],[-0.0498623,-0.00604573,-0.001659,0.00134106],[-0.02385,-0.00684119,-0.00414534,-0.00170355],[-0.0105773,-0.00337762,-0.00234805,-0.00128651]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 117.65
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = 114.86
! PDep reaction: PDepNetwork #92 ! Flux pairs: C2H2(23), C2H(22); CO(15), HCO(17); CO(15)+C2H2(23)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.312e+01 -2.621e-01 -1.462e-01 -5.113e-02 / CHEB/ 3.773e+01 2.389e-01 1.235e-01 3.381e-02 / CHEB/ -7.543e-02 2.701e-02 2.265e-02 1.492e-02 / CHEB/ -4.986e-02 -6.046e-03 -1.659e-03 1.341e-03 / CHEB/ -2.385e-02 -6.841e-03 -4.145e-03 -1.704e-03 / CHEB/ -1.058e-02 -3.378e-03 -2.348e-03 -1.287e-03 /
38408. C3H2O(285) ⇔ HCO(17) + C2H(22) PDepNetwork #2644
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.0-9.9-2.3+1.2
log10(k(10 bar)/[mole,m,s]) -33.1-9.0-1.4+2.2
Chebyshev(coeffs=[[-31.2874,1.72513,-0.153307,-0.0536632],[35.3681,0.231319,0.117882,0.0304908],[-0.485907,0.0292669,0.023423,0.0146504],[-0.217281,-0.0027433,0.000376297,0.00222036],[-0.0810763,-0.00530329,-0.00301997,-0.00103841],[-0.0235889,-0.00323254,-0.00214158,-0.00107904]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 114.10
S298 (cal/mol*K) = 39.04
G298 (kcal/mol) = 102.47
! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), HCO(17); C3H2O(285), C2H(22); C3H2O(285)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.129e+01 1.725e+00 -1.533e-01 -5.366e-02 / CHEB/ 3.537e+01 2.313e-01 1.179e-01 3.049e-02 / CHEB/ -4.859e-01 2.927e-02 2.342e-02 1.465e-02 / CHEB/ -2.173e-01 -2.743e-03 3.763e-04 2.220e-03 / CHEB/ -8.108e-02 -5.303e-03 -3.020e-03 -1.038e-03 / CHEB/ -2.359e-02 -3.233e-03 -2.142e-03 -1.079e-03 /
38474. H(8) + S(7035) ⇔ H2(10) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=8.83049e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -65.49
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -65.22
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); H(8), H2(10); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_N-4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 H(8)+S(7035)=H2(10)+C3H2O(285) 4.000000e+13 0.000 0.000
38500. CH2(T)(18) + S(7035) ⇔ CH3(19) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+07,'m^3/(mol*s)'), n=-2.23133e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1',), comment="""Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -71.89
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -70.40
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2(T)(18), CH3(19); ! Estimated from node Root_4R->C_2R!H->C_N-1R!H->N_1CO->C_N-4C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(7035)=CH3(19)+C3H2O(285) 6.020000e+13 -0.000 0.000
38519. HCO(17) + S(7035) ⇔ CH2O(20) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(1.54486,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.59
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = -47.79
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HCO(17), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(7035)=CH2O(20)+C3H2O(285) 6.666660e+11 0.000 0.369
38533. C2H(22) + S(7035) ⇔ C2H2(23) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -94.62
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -92.33
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H(22), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(7035)=C2H2(23)+C3H2O(285) 6.666660e+11 0.000 0.000
38555. HCCO(21) + S(7035) ⇔ CH2CO(28) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -67.61
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -66.56
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HCCO(21), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(7035)=CH2CO(28)+C3H2O(285) 6.666660e+11 0.000 0.000
38578. C2H3(29) + S(7035) ⇔ C2H4(30) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -71.72
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -69.30
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H3(29), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(7035)=C2H4(30)+C3H2O(285) 6.666660e+11 0.000 0.000
38585. CH3(19) + S(7035) ⇔ CH4(3) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.85753e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H',), comment="""Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.26
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -64.29
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3(19), CH4(3); ! Estimated from node Root_4R->C_2R!H->C_Ext-2C-R_N-Sp-2C-1R!H ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(7035)=CH4(3)+C3H2O(285) 2.000000e+13 0.000 0.000
38589. OH(2) + S(7035) ⇔ H2O(5) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.9+7.2+7.4
Arrhenius(A=(7.07106e+07,'m^3/(mol*s)'), n=4.315e-09, Ea=(18.1788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.012004598604129092, var=0.9609060205425632, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -80.05
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -78.98
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); OH(2), H2O(5); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl_4BrHO->O_2R!H->C ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(7035)=H2O(5)+C3H2O(285) 7.071060e+13 0.000 4.345
38593. BR(90) + S(7035) ⇔ HBR(92) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.5+7.7
Arrhenius(A=(3976.96,'m^3/(mol*s)'), n=1.24316, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08266119051449551, var=6.457713872904693, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -48.69
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = -48.97
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); BR(90), HBR(92); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN_N-5R!H->Cl ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(7035)=HBR(92)+C3H2O(285) 3.976960e+09 1.243 0.000
38645. CH2Br(969) + S(7035) ⇔ CBr(425) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -61.46
S298 (cal/mol*K) = -9.31
G298 (kcal/mol) = -58.68
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2Br(969), CBr(425); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(7035)=CBr(425)+C3H2O(285) 6.666660e+11 0.000 0.000
38653. F(37) + S(7035) ⇔ HF(38) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+08,'m^3/(mol*s)'), n=-5.03277e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -97.40
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -97.06
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-2R!H-R_N-Sp-2R!H-1CN ! Multiplied by reaction path degeneracy 2.0 F(37)+S(7035)=HF(38)+C3H2O(285) 1.000000e+14 -0.000 0.000
38732. C3H3(6822) + S(7035) ⇔ C3H2O(285) + C#CC(5272) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.1+5.9
Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(9.71148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.30
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = -51.41
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C3H3(6822), C#CC(5272); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(7035)=C3H2O(285)+C#CC(5272) 1.359246e+18 -1.804 2.321
39305. O2(157) + C3H2O(285) ⇔ O2(4) + C3H2O(285) PDepNetwork #2721
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+4.0+4.7+5.1
log10(k(10 bar)/[mole,m,s]) +2.1+4.0+4.7+5.1
Chebyshev(coeffs=[[8.44735,-0.00529785,-0.0036706,-0.00202252],[2.73945,0.00363767,0.00250938,0.00137263],[0.130304,-0.000785461,-0.000537049,-0.000289365],[0.031288,0.000161964,0.000110269,5.89784e-05],[0.00502217,8.08621e-05,5.6244e-05,3.119e-05],[-0.00200718,4.8348e-05,3.36372e-05,1.86619e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2721 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.447e+00 -5.298e-03 -3.671e-03 -2.023e-03 / CHEB/ 2.739e+00 3.638e-03 2.509e-03 1.373e-03 / CHEB/ 1.303e-01 -7.855e-04 -5.370e-04 -2.894e-04 / CHEB/ 3.129e-02 1.620e-04 1.103e-04 5.898e-05 / CHEB/ 5.022e-03 8.086e-05 5.624e-05 3.119e-05 / CHEB/ -2.007e-03 4.835e-05 3.364e-05 1.866e-05 / DUPLICATE
39748. CH2CO(28) + C3H2O(285) ⇔ HCCO(21) + S(7035) PDepNetwork #2685
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.3-17.3-10.4-7.0
log10(k(10 bar)/[mole,m,s]) -38.3-17.4-10.4-7.1
Chebyshev(coeffs=[[-29.554,-0.0247171,-0.0169565,-0.00918883],[30.6495,0.0181871,0.0123813,0.00662147],[-0.0552802,0.00142807,0.00103027,0.000604859],[-0.0437706,0.000713236,0.000495238,0.000273897],[-0.0329499,0.000297472,0.000207342,0.000115381],[-0.0191916,9.42366e-05,6.61678e-05,3.7262e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 67.61
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = 66.56
! PDep reaction: PDepNetwork #2685 ! Flux pairs: C3H2O(285), S(7035); CH2CO(28), HCCO(21); CH2CO(28)+C3H2O(285)(+M)=HCCO(21)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.955e+01 -2.472e-02 -1.696e-02 -9.189e-03 / CHEB/ 3.065e+01 1.819e-02 1.238e-02 6.621e-03 / CHEB/ -5.528e-02 1.428e-03 1.030e-03 6.049e-04 / CHEB/ -4.377e-02 7.132e-04 4.952e-04 2.739e-04 / CHEB/ -3.295e-02 2.975e-04 2.073e-04 1.154e-04 / CHEB/ -1.919e-02 9.424e-05 6.617e-05 3.726e-05 /
39798. O2(157) + C3H2O(285) ⇔ O2(4) + C3H2O(285) PDepNetwork #2719
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.5-6.0-1.8+0.3
log10(k(10 bar)/[mole,m,s]) -18.5-6.0-1.8+0.3
Chebyshev(coeffs=[[-10.7817,-0.0012543,-0.0008724,-0.000483777],[18.2196,-0.000699349,-0.000486103,-0.000269276],[0.0790411,-0.00042118,-0.000292765,-0.000162187],[-0.0112578,-3.54256e-05,-2.46298e-05,-1.36493e-05],[-0.0227004,4.35505e-05,3.02572e-05,1.67482e-05],[-0.0190506,6.74591e-05,4.68595e-05,2.59303e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2719 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.078e+01 -1.254e-03 -8.724e-04 -4.838e-04 / CHEB/ 1.822e+01 -6.993e-04 -4.861e-04 -2.693e-04 / CHEB/ 7.904e-02 -4.212e-04 -2.928e-04 -1.622e-04 / CHEB/ -1.126e-02 -3.543e-05 -2.463e-05 -1.365e-05 / CHEB/ -2.270e-02 4.355e-05 3.026e-05 1.675e-05 / CHEB/ -1.905e-02 6.746e-05 4.686e-05 2.593e-05 / DUPLICATE
39832. O2(157) + C3H2O(285) ⇔ O2(4) + C3H2O(285) PDepNetwork #2718
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3-0.9+1.1+2.3
log10(k(10 bar)/[mole,m,s]) -6.3-0.9+1.1+2.3
Chebyshev(coeffs=[[0.705504,-0.0260914,-0.0178999,-0.00970067],[7.78458,0.0167383,0.0113733,0.00606218],[0.343111,0.00035699,0.000290067,0.000198732],[0.107707,0.000283451,0.00019508,0.000106333],[0.0370362,0.000138138,9.58029e-05,5.28713e-05],[0.013051,6.70362e-05,4.65472e-05,2.57402e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2718 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.055e-01 -2.609e-02 -1.790e-02 -9.701e-03 / CHEB/ 7.785e+00 1.674e-02 1.137e-02 6.062e-03 / CHEB/ 3.431e-01 3.570e-04 2.901e-04 1.987e-04 / CHEB/ 1.077e-01 2.835e-04 1.951e-04 1.063e-04 / CHEB/ 3.704e-02 1.381e-04 9.580e-05 5.287e-05 / CHEB/ 1.305e-02 6.704e-05 4.655e-05 2.574e-05 / DUPLICATE
40309. O2(157) + C3H2O(285) ⇔ O2(4) + C3H2O(285) PDepNetwork #2720
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+5.0+5.4+5.7
log10(k(10 bar)/[mole,m,s]) +4.3+5.0+5.4+5.6
Chebyshev(coeffs=[[10.5542,-0.134349,-0.0808652,-0.0341114],[0.968918,0.126302,0.073675,0.0288045],[0.22367,0.0181551,0.0121901,0.00636052],[0.0521361,-0.00615861,-0.00286749,-0.000408074],[0.00369657,-0.00977576,-0.00560582,-0.00209909],[-0.00321797,-0.00184403,-0.00140804,-0.000865702]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2720 ! Flux pairs: C3H2O(285), C3H2O(285); O2(157), O2(4); O2(157)+C3H2O(285)(+M)=O2(4)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.055e+01 -1.343e-01 -8.087e-02 -3.411e-02 / CHEB/ 9.689e-01 1.263e-01 7.368e-02 2.880e-02 / CHEB/ 2.237e-01 1.816e-02 1.219e-02 6.361e-03 / CHEB/ 5.214e-02 -6.159e-03 -2.867e-03 -4.081e-04 / CHEB/ 3.697e-03 -9.776e-03 -5.606e-03 -2.099e-03 / CHEB/ -3.218e-03 -1.844e-03 -1.408e-03 -8.657e-04 / DUPLICATE
41302. S(130) + S(7035) ⇔ 2-BTP(1) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.6+6.3+6.1
Arrhenius(A=(1.35925e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(1.94052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -72.03
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = -69.98
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); S(130), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(7035)=2-BTP(1)+C3H2O(285) 1.359246e+18 -1.804 0.464
41342. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2794
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.7-6.0-1.3+1.1
log10(k(10 bar)/[mole,m,s]) -19.7-6.0-1.3+1.1
Chebyshev(coeffs=[[-11.6606,-0.0255035,-0.0174945,-0.00947903],[19.9045,0.0177224,0.012053,0.00643478],[0.259315,0.0009934,0.000731267,0.000442072],[0.0429045,0.000710251,0.000490917,0.000269458],[-0.00217983,0.000406298,0.00028186,0.00015563],[-0.0104313,0.000220292,0.000153043,8.47059e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2794 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.166e+01 -2.550e-02 -1.749e-02 -9.479e-03 / CHEB/ 1.990e+01 1.772e-02 1.205e-02 6.435e-03 / CHEB/ 2.593e-01 9.934e-04 7.313e-04 4.421e-04 / CHEB/ 4.290e-02 7.103e-04 4.909e-04 2.695e-04 / CHEB/ -2.180e-03 4.063e-04 2.819e-04 1.556e-04 / CHEB/ -1.043e-02 2.203e-04 1.530e-04 8.471e-05 / DUPLICATE
41402. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2793
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.2-5.8-1.2+1.2
log10(k(10 bar)/[mole,m,s]) -19.2-5.8-1.2+1.2
Chebyshev(coeffs=[[-11.2046,-0.0234539,-0.0161075,-0.00874491],[19.489,0.0163552,0.0111438,0.00596848],[0.265392,0.00079691,0.000588964,0.000358079],[0.0514791,0.000427609,0.000296882,0.000164175],[0.00428515,0.000258083,0.000179157,9.90321e-05],[-0.00674883,0.000159741,0.000110905,6.13178e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2793 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.120e+01 -2.345e-02 -1.611e-02 -8.745e-03 / CHEB/ 1.949e+01 1.636e-02 1.114e-02 5.968e-03 / CHEB/ 2.654e-01 7.969e-04 5.890e-04 3.581e-04 / CHEB/ 5.148e-02 4.276e-04 2.969e-04 1.642e-04 / CHEB/ 4.285e-03 2.581e-04 1.792e-04 9.903e-05 / CHEB/ -6.749e-03 1.597e-04 1.109e-04 6.132e-05 / DUPLICATE
41464. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2792
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.3-6.9-1.9+0.7
log10(k(10 bar)/[mole,m,s]) -21.3-6.9-1.9+0.7
Chebyshev(coeffs=[[-13.1517,-0.0194827,-0.0134004,-0.0072939],[21.0527,0.0147434,0.010078,0.00542779],[0.251013,0.000581943,0.000432396,0.000264892],[0.0642459,-4.17931e-05,-2.6416e-05,-1.22083e-05],[0.0203423,-2.1683e-05,-1.49365e-05,-8.14842e-06],[0.00573134,3.24631e-06,2.28228e-06,1.28782e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2792 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.315e+01 -1.948e-02 -1.340e-02 -7.294e-03 / CHEB/ 2.105e+01 1.474e-02 1.008e-02 5.428e-03 / CHEB/ 2.510e-01 5.819e-04 4.324e-04 2.649e-04 / CHEB/ 6.425e-02 -4.179e-05 -2.642e-05 -1.221e-05 / CHEB/ 2.034e-02 -2.168e-05 -1.494e-05 -8.148e-06 / CHEB/ 5.731e-03 3.246e-06 2.282e-06 1.288e-06 / DUPLICATE
41520. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2791
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.0-7.4-2.4+0.2
log10(k(10 bar)/[mole,m,s]) -22.0-7.4-2.4+0.2
Chebyshev(coeffs=[[-13.9122,-0.0251104,-0.0172096,-0.00931062],[21.3704,0.0203811,0.0138643,0.00740473],[0.200397,0.00081974,0.000626481,0.000398496],[0.029573,0.000260371,0.000182246,0.000102173],[-0.000160892,7.93468e-05,5.58763e-05,3.16139e-05],[-0.00510914,3.29314e-05,2.3095e-05,1.29814e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2791 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.391e+01 -2.511e-02 -1.721e-02 -9.311e-03 / CHEB/ 2.137e+01 2.038e-02 1.386e-02 7.405e-03 / CHEB/ 2.004e-01 8.197e-04 6.265e-04 3.985e-04 / CHEB/ 2.957e-02 2.604e-04 1.822e-04 1.022e-04 / CHEB/ -1.609e-04 7.935e-05 5.588e-05 3.161e-05 / CHEB/ -5.109e-03 3.293e-05 2.309e-05 1.298e-05 / DUPLICATE
41571. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2790
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.2-5.1-0.2+2.2
log10(k(10 bar)/[mole,m,s]) -19.3-5.1-0.2+2.2
Chebyshev(coeffs=[[-11.147,-0.0254198,-0.0174389,-0.00945051],[20.575,0.0174835,0.0118922,0.00635048],[0.250612,0.00106804,0.000781451,0.000468329],[0.0343646,0.000820953,0.000567229,0.00031115],[-0.00976631,0.000502026,0.000348007,0.000191913],[-0.0162986,0.000285603,0.000198269,0.000109603]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2790 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.115e+01 -2.542e-02 -1.744e-02 -9.451e-03 / CHEB/ 2.058e+01 1.748e-02 1.189e-02 6.350e-03 / CHEB/ 2.506e-01 1.068e-03 7.815e-04 4.683e-04 / CHEB/ 3.436e-02 8.210e-04 5.672e-04 3.111e-04 / CHEB/ -9.766e-03 5.020e-04 3.480e-04 1.919e-04 / CHEB/ -1.630e-02 2.856e-04 1.983e-04 1.096e-04 / DUPLICATE
41627. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2789
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.1-5.4-0.7+1.7
log10(k(10 bar)/[mole,m,s]) -19.1-5.5-0.7+1.7
Chebyshev(coeffs=[[-11.0674,-0.0282234,-0.0193375,-0.0104566],[19.9166,0.0183299,0.0124299,0.00660235],[0.278685,0.00049466,0.000393308,0.00026273],[0.0652339,0.000408323,0.000281119,0.000153316],[0.0152165,0.000244828,0.000169444,9.31913e-05],[0.0012525,0.000144687,0.000100233,5.52152e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2789 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+01 -2.822e-02 -1.934e-02 -1.046e-02 / CHEB/ 1.992e+01 1.833e-02 1.243e-02 6.602e-03 / CHEB/ 2.787e-01 4.947e-04 3.933e-04 2.627e-04 / CHEB/ 6.523e-02 4.083e-04 2.811e-04 1.533e-04 / CHEB/ 1.522e-02 2.448e-04 1.694e-04 9.319e-05 / CHEB/ 1.253e-03 1.447e-04 1.002e-04 5.522e-05 / DUPLICATE
41686. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2788
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.8-6.4-1.3+1.3
log10(k(10 bar)/[mole,m,s]) -20.8-6.4-1.3+1.3
Chebyshev(coeffs=[[-12.5794,-0.02436,-0.0167258,-0.00907699],[20.9986,0.016158,0.0109985,0.00588058],[0.352757,0.00054797,0.000418079,0.000265364],[0.0857741,0.000442146,0.000305105,0.000167018],[0.0204943,0.000267494,0.000185346,0.000102136],[0.00200035,0.000162569,0.000112681,6.21283e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2788 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.258e+01 -2.436e-02 -1.673e-02 -9.077e-03 / CHEB/ 2.100e+01 1.616e-02 1.100e-02 5.881e-03 / CHEB/ 3.528e-01 5.480e-04 4.181e-04 2.654e-04 / CHEB/ 8.577e-02 4.421e-04 3.051e-04 1.670e-04 / CHEB/ 2.049e-02 2.675e-04 1.853e-04 1.021e-04 / CHEB/ 2.000e-03 1.626e-04 1.127e-04 6.213e-05 / DUPLICATE
41738. 2-BTP(1) + C3H2O(285) ⇔ S(164) + C3H2O(285) PDepNetwork #2787
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.6-6.0-1.2+1.2
log10(k(10 bar)/[mole,m,s]) -20.6-6.0-1.2+1.2
Chebyshev(coeffs=[[-12.4884,-0.0267295,-0.0183068,-0.00989275],[21.0271,0.020799,0.0141377,0.00754068],[0.144211,0.00221694,0.00158537,0.000918439],[-0.0319997,0.00127374,0.000882255,0.000485943],[-0.0430662,0.000445888,0.000311449,0.000173911],[-0.0274805,-5.83752e-06,-1.66311e-06,1.26676e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.14
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 52.51
! PDep reaction: PDepNetwork #2787 ! Flux pairs: C3H2O(285), C3H2O(285); 2-BTP(1), S(164); 2-BTP(1)+C3H2O(285)(+M)=S(164)+C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.249e+01 -2.673e-02 -1.831e-02 -9.893e-03 / CHEB/ 2.103e+01 2.080e-02 1.414e-02 7.541e-03 / CHEB/ 1.442e-01 2.217e-03 1.585e-03 9.184e-04 / CHEB/ -3.200e-02 1.274e-03 8.823e-04 4.859e-04 / CHEB/ -4.307e-02 4.459e-04 3.114e-04 1.739e-04 / CHEB/ -2.748e-02 -5.838e-06 -1.663e-06 1.267e-06 / DUPLICATE
42101. C3H2O(285) + C#CC(5272) ⇔ C3H3(6822) + S(7035) PDepNetwork #2777
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.5-15.9-9.2-5.9
log10(k(10 bar)/[mole,m,s]) -36.5-15.9-9.2-5.9
Chebyshev(coeffs=[[-27.7713,-0.0235071,-0.016138,-0.00875592],[29.9606,0.0173308,0.0118134,0.00633171],[-0.0739962,0.00160207,0.00114585,0.000664028],[-0.0691733,0.00089927,0.000623692,0.000344268],[-0.0529725,0.000395417,0.000275363,0.000153007],[-0.0332922,0.000121828,8.55403e-05,4.81709e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 53.30
S298 (cal/mol*K) = 6.36
G298 (kcal/mol) = 51.41
! PDep reaction: PDepNetwork #2777 ! Flux pairs: C3H2O(285), S(7035); C#CC(5272), C3H3(6822); C3H2O(285)+C#CC(5272)(+M)=C3H3(6822)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.777e+01 -2.351e-02 -1.614e-02 -8.756e-03 / CHEB/ 2.996e+01 1.733e-02 1.181e-02 6.332e-03 / CHEB/ -7.400e-02 1.602e-03 1.146e-03 6.640e-04 / CHEB/ -6.917e-02 8.993e-04 6.237e-04 3.443e-04 / CHEB/ -5.297e-02 3.954e-04 2.754e-04 1.530e-04 / CHEB/ -3.329e-02 1.218e-04 8.554e-05 4.817e-05 /
42558. CH2CO(28) + C3H2O(285) ⇔ C2H(22) + S(8847) PDepNetwork #2700
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -77.3-36.6-22.6-15.4
log10(k(10 bar)/[mole,m,s]) -77.3-36.6-22.6-15.4
Chebyshev(coeffs=[[-65.4655,-3.95987e-05,-2.75618e-05,-1.53021e-05],[59.6535,-6.96355e-05,-4.84679e-05,-2.69088e-05],[0.580856,-4.96279e-05,-3.45416e-05,-1.91766e-05],[0.202749,-3.03603e-05,-2.11305e-05,-1.17306e-05],[0.0791452,-1.73646e-05,-1.20852e-05,-6.70869e-06],[0.031526,-1.00827e-05,-7.01707e-06,-3.89511e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 179.82
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = 179.58
! PDep reaction: PDepNetwork #2700 ! Flux pairs: C3H2O(285), S(8847); CH2CO(28), C2H(22); CH2CO(28)+C3H2O(285)(+M)=C2H(22)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.547e+01 -3.960e-05 -2.756e-05 -1.530e-05 / CHEB/ 5.965e+01 -6.964e-05 -4.847e-05 -2.691e-05 / CHEB/ 5.809e-01 -4.963e-05 -3.454e-05 -1.918e-05 / CHEB/ 2.027e-01 -3.036e-05 -2.113e-05 -1.173e-05 / CHEB/ 7.915e-02 -1.736e-05 -1.209e-05 -6.709e-06 / CHEB/ 3.153e-02 -1.008e-05 -7.017e-06 -3.895e-06 /
42761. O2(157) + S(1538) ⇔ O2(4) + S(1538) PDepNetwork #2800
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.8-7.4-2.9-0.7
log10(k(10 bar)/[mole,m,s]) -20.8-7.4-2.9-0.7
Chebyshev(coeffs=[[-12.9827,-0.000359836,-0.000250418,-0.000138996],[19.57,-0.000247361,-0.000172113,-9.55047e-05],[0.063196,-0.000127363,-8.86136e-05,-4.9166e-05],[-0.00887604,-4.17852e-05,-2.90656e-05,-1.61206e-05],[-0.0101169,-1.54552e-05,-1.0748e-05,-5.9588e-06],[-0.00299904,-6.40931e-06,-4.45653e-06,-2.4701e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2800 ! Flux pairs: S(1538), S(1538); O2(157), O2(4); O2(157)+S(1538)(+M)=O2(4)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.298e+01 -3.598e-04 -2.504e-04 -1.390e-04 / CHEB/ 1.957e+01 -2.474e-04 -1.721e-04 -9.550e-05 / CHEB/ 6.320e-02 -1.274e-04 -8.861e-05 -4.917e-05 / CHEB/ -8.876e-03 -4.179e-05 -2.907e-05 -1.612e-05 / CHEB/ -1.012e-02 -1.546e-05 -1.075e-05 -5.959e-06 / CHEB/ -2.999e-03 -6.409e-06 -4.457e-06 -2.470e-06 / DUPLICATE
42786. O2(157) + S(1538) ⇔ O2(4) + S(1538) PDepNetwork #2799
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.3-1.4+0.8+2.0
log10(k(10 bar)/[mole,m,s]) -7.3-1.4+0.8+2.0
Chebyshev(coeffs=[[-0.22602,-0.0279277,-0.019138,-0.0103517],[8.50641,0.0181672,0.0123222,0.00654758],[0.346818,0.000356499,0.000297982,0.000210577],[0.108034,0.00030452,0.000209396,0.000113977],[0.0364574,0.000163686,0.000113383,6.24475e-05],[0.0123403,8.30501e-05,5.76441e-05,3.1856e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #2799 ! Flux pairs: S(1538), S(1538); O2(157), O2(4); O2(157)+S(1538)(+M)=O2(4)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.260e-01 -2.793e-02 -1.914e-02 -1.035e-02 / CHEB/ 8.506e+00 1.817e-02 1.232e-02 6.548e-03 / CHEB/ 3.468e-01 3.565e-04 2.980e-04 2.106e-04 / CHEB/ 1.080e-01 3.045e-04 2.094e-04 1.140e-04 / CHEB/ 3.646e-02 1.637e-04 1.134e-04 6.245e-05 / CHEB/ 1.234e-02 8.305e-05 5.764e-05 3.186e-05 / DUPLICATE
42865. CH3(19) + C2H2(23) ⇔ CH2(S)(25) + C2H3(29) PDepNetwork #234
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.2-10.8-4.8-1.8
log10(k(10 bar)/[mole,m,s]) -29.2-10.8-4.8-1.8
Chebyshev(coeffs=[[-20.7888,-0.00116926,-0.000813301,-0.000451051],[26.9262,0.00097465,0.00067774,0.000375689],[-0.110699,8.08897e-05,5.63633e-05,3.13492e-05],[-0.0484307,-8.35946e-05,-5.81208e-05,-3.22105e-05],[-0.0209529,-6.21369e-05,-4.32338e-05,-2.39894e-05],[-0.0102285,-1.8682e-05,-1.30089e-05,-7.2277e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 83.82
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = 81.84
! PDep reaction: PDepNetwork #234 ! Flux pairs: C2H2(23), C2H3(29); CH3(19), CH2(S)(25); CH3(19)+C2H2(23)(+M)=CH2(S)(25)+C2H3(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.079e+01 -1.169e-03 -8.133e-04 -4.511e-04 / CHEB/ 2.693e+01 9.747e-04 6.777e-04 3.757e-04 / CHEB/ -1.107e-01 8.089e-05 5.636e-05 3.135e-05 / CHEB/ -4.843e-02 -8.359e-05 -5.812e-05 -3.221e-05 / CHEB/ -2.095e-02 -6.214e-05 -4.323e-05 -2.399e-05 / CHEB/ -1.023e-02 -1.868e-05 -1.301e-05 -7.228e-06 /
42866. CH3(19) + C2H2(23) ⇔ H(8) + C#CC(5272) PDepNetwork #234
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.6+3.8+4.9+5.5
log10(k(10 bar)/[mole,m,s]) -0.0+3.7+4.9+5.5
Chebyshev(coeffs=[[6.87582,-0.814161,-0.157635,0.00882112],[4.87295,0.907844,0.105762,-0.0356542],[0.150413,0.0188891,0.0877851,0.0198283],[0.0216211,-0.0966423,-0.0138165,0.0148809],[0.018428,-0.0337324,-0.0244037,-0.00398483],[0.016181,0.00284524,-0.00607227,-0.00550489]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 6.79
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = 9.16
! PDep reaction: PDepNetwork #234 ! Flux pairs: C2H2(23), C#CC(5272); CH3(19), H(8); CH3(19)+C2H2(23)(+M)=H(8)+C#CC(5272)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.876e+00 -8.142e-01 -1.576e-01 8.821e-03 / CHEB/ 4.873e+00 9.078e-01 1.058e-01 -3.565e-02 / CHEB/ 1.504e-01 1.889e-02 8.779e-02 1.983e-02 / CHEB/ 2.162e-02 -9.664e-02 -1.382e-02 1.488e-02 / CHEB/ 1.843e-02 -3.373e-02 -2.440e-02 -3.985e-03 / CHEB/ 1.618e-02 2.845e-03 -6.072e-03 -5.505e-03 /
43118. S(10637) ⇔ CO(15) + C2H2(23) PDepNetwork #2811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.1+4.6+7.2+8.4
log10(k(10 bar)/[mole,m,s]) -3.1+4.7+7.5+8.9
Chebyshev(coeffs=[[-1.95558,0.307722,-0.0834965,-0.00916965],[10.7247,0.559322,-0.102117,-0.00825458],[0.172036,0.342828,-0.0380998,-0.0157261],[-0.029427,0.148694,0.00534591,-0.0124177],[-0.0761795,0.0375659,0.0160887,-0.00367054],[-0.0686568,-0.00479248,0.00975745,0.00185365]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -41.85
S298 (cal/mol*K) = 29.49
G298 (kcal/mol) = -50.64
! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), CO(15); S(10637), C2H2(23); S(10637)(+M)=CO(15)+C2H2(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.956e+00 3.077e-01 -8.350e-02 -9.170e-03 / CHEB/ 1.072e+01 5.593e-01 -1.021e-01 -8.255e-03 / CHEB/ 1.720e-01 3.428e-01 -3.810e-02 -1.573e-02 / CHEB/ -2.943e-02 1.487e-01 5.346e-03 -1.242e-02 / CHEB/ -7.618e-02 3.757e-02 1.609e-02 -3.671e-03 / CHEB/ -6.866e-02 -4.792e-03 9.757e-03 1.854e-03 /
43062. S(10637) ⇔ C3H2O(285) PDepNetwork #2811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+8.6+9.1+9.2
log10(k(10 bar)/[mole,m,s]) +7.7+9.4+9.9+10.1
Chebyshev(coeffs=[[6.7847,1.56987,-0.206452,-0.0422938],[2.66187,0.278068,0.0814286,0.00130365],[-0.247308,0.0710281,0.00536304,-0.000541896],[-0.0452226,0.0239641,-0.010058,-0.00285183],[-0.0252173,0.0233404,-0.00570186,-0.00241104],[-0.0295804,0.0200488,-0.00129179,-0.000958919]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -38.31
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -38.25
! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), C3H2O(285); S(10637)(+M)=C3H2O(285)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.785e+00 1.570e+00 -2.065e-01 -4.229e-02 / CHEB/ 2.662e+00 2.781e-01 8.143e-02 1.304e-03 / CHEB/ -2.473e-01 7.103e-02 5.363e-03 -5.419e-04 / CHEB/ -4.522e-02 2.396e-02 -1.006e-02 -2.852e-03 / CHEB/ -2.522e-02 2.334e-02 -5.702e-03 -2.411e-03 / CHEB/ -2.958e-02 2.005e-02 -1.292e-03 -9.589e-04 /
43056. CO(15) + C2H2(23) ⇔ CO(15) + H2CC(24) PDepNetwork #92
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.6-18.2-9.7-5.5
log10(k(10 bar)/[mole,m,s]) -43.8-18.3-9.8-5.5
Chebyshev(coeffs=[[-34.3117,-0.313252,-0.168819,-0.0544148],[37.2513,0.270855,0.129398,0.0257622],[0.0633085,0.0138858,0.0164077,0.0129392],[-0.0199064,-0.0194185,-0.00949224,-0.00168323],[-0.0193893,-0.0135888,-0.0086092,-0.00391492],[-0.0111604,-0.00561741,-0.00396415,-0.00222079]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56
! PDep reaction: PDepNetwork #92 ! Flux pairs: C2H2(23), H2CC(24); CO(15), CO(15); CO(15)+C2H2(23)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.431e+01 -3.133e-01 -1.688e-01 -5.441e-02 / CHEB/ 3.725e+01 2.709e-01 1.294e-01 2.576e-02 / CHEB/ 6.331e-02 1.389e-02 1.641e-02 1.294e-02 / CHEB/ -1.991e-02 -1.942e-02 -9.492e-03 -1.683e-03 / CHEB/ -1.939e-02 -1.359e-02 -8.609e-03 -3.915e-03 / CHEB/ -1.116e-02 -5.617e-03 -3.964e-03 -2.221e-03 /
43058. C3H2O(285) ⇔ CO(15) + H2CC(24) PDepNetwork #2644
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.1-11.4-3.9-0.3
log10(k(10 bar)/[mole,m,s]) -34.3-10.5-2.9+0.6
Chebyshev(coeffs=[[-32.4288,1.66806,-0.178651,-0.0573978],[34.7787,0.262209,0.122246,0.021171],[-0.383309,0.0179407,0.0177924,0.0124571],[-0.198948,-0.0154716,-0.00703957,-0.000630234],[-0.0798537,-0.0126019,-0.00770593,-0.00323979],[-0.0246291,-0.00630501,-0.00422178,-0.00216733]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 40.45
S298 (cal/mol*K) = 34.48
G298 (kcal/mol) = 30.17
! PDep reaction: PDepNetwork #2644 ! Flux pairs: C3H2O(285), CO(15); C3H2O(285), H2CC(24); C3H2O(285)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.243e+01 1.668e+00 -1.787e-01 -5.740e-02 / CHEB/ 3.478e+01 2.622e-01 1.222e-01 2.117e-02 / CHEB/ -3.833e-01 1.794e-02 1.779e-02 1.246e-02 / CHEB/ -1.989e-01 -1.547e-02 -7.040e-03 -6.302e-04 / CHEB/ -7.985e-02 -1.260e-02 -7.706e-03 -3.240e-03 / CHEB/ -2.463e-02 -6.305e-03 -4.222e-03 -2.167e-03 /
43060. S(10637) ⇔ CO(15) + H2CC(24) PDepNetwork #2811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-4.2+1.4+4.3
log10(k(10 bar)/[mole,m,s]) -19.3-3.2+2.4+5.3
Chebyshev(coeffs=[[-17.9058,1.8024,-0.0940884,-0.0182004],[23.5216,0.184077,0.0741851,-9.22225e-05],[0.24459,-0.012925,-0.00127783,0.00395922],[0.115481,-0.0199055,-0.0100877,-0.00226241],[0.0277555,-0.0100488,-0.00634115,-0.00282701],[-0.0112546,-0.00293031,-0.00222129,-0.00136133]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 2.14
S298 (cal/mol*K) = 34.29
G298 (kcal/mol) = -8.08
! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), CO(15); S(10637), H2CC(24); S(10637)(+M)=CO(15)+H2CC(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.791e+01 1.802e+00 -9.409e-02 -1.820e-02 / CHEB/ 2.352e+01 1.841e-01 7.419e-02 -9.222e-05 / CHEB/ 2.446e-01 -1.293e-02 -1.278e-03 3.959e-03 / CHEB/ 1.155e-01 -1.991e-02 -1.009e-02 -2.262e-03 / CHEB/ 2.776e-02 -1.005e-02 -6.341e-03 -2.827e-03 / CHEB/ -1.125e-02 -2.930e-03 -2.221e-03 -1.361e-03 /
43119. S(10637) ⇔ HCO(17) + C2H(22) PDepNetwork #2811
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.1-3.0+2.2+4.7
log10(k(10 bar)/[mole,m,s]) -18.2-2.1+3.2+5.7
Chebyshev(coeffs=[[-17.2097,1.71431,-0.161189,-0.0583135],[23.6002,0.215259,0.107173,0.0249281],[-0.156073,0.0145023,0.013713,0.00976399],[-0.0649908,-0.0132928,-0.00662867,-0.00135902],[-0.0527092,-0.0112084,-0.00696296,-0.00307317],[-0.0451645,-0.00588045,-0.0038986,-0.00197578]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 75.79
S298 (cal/mol*K) = 38.84
G298 (kcal/mol) = 64.22
! PDep reaction: PDepNetwork #2811 ! Flux pairs: S(10637), HCO(17); S(10637), C2H(22); S(10637)(+M)=HCO(17)+C2H(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.721e+01 1.714e+00 -1.612e-01 -5.831e-02 / CHEB/ 2.360e+01 2.153e-01 1.072e-01 2.493e-02 / CHEB/ -1.561e-01 1.450e-02 1.371e-02 9.764e-03 / CHEB/ -6.499e-02 -1.329e-02 -6.629e-03 -1.359e-03 / CHEB/ -5.271e-02 -1.121e-02 -6.963e-03 -3.073e-03 / CHEB/ -4.516e-02 -5.880e-03 -3.899e-03 -1.976e-03 /
43127. CF3(45) + S(7035) ⇔ CHF3(42) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -67.10
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -65.34
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CF3(45), CHF3(42); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(7035)=CHF3(42)+C3H2O(285) 4.000000e+13 -0.000 0.000
31660. CH2Br(969) + S(4420) ⇔ S(5927) PDepNetwork #1574
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.0+6.4+5.9
log10(k(10 bar)/[mole,m,s]) +7.5+7.2+6.8+6.4
Chebyshev(coeffs=[[12.8737,0.559446,-0.104935,-0.00820468],[-0.755189,0.437753,0.0113205,-0.00613484],[-0.429591,0.273467,-0.0271498,0.0182915],[-0.239118,0.138418,-0.013853,-0.00219204],[-0.121528,0.0485964,0.0072079,-0.0106726],[-0.0594738,0.00810729,0.0133551,-0.00484192]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -62.60
! PDep reaction: PDepNetwork #1574 ! Flux pairs: CH2Br(969), S(5927); S(4420), S(5927); CH2Br(969)+S(4420)(+M)=S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.287e+01 5.594e-01 -1.049e-01 -8.205e-03 / CHEB/ -7.552e-01 4.378e-01 1.132e-02 -6.135e-03 / CHEB/ -4.296e-01 2.735e-01 -2.715e-02 1.829e-02 / CHEB/ -2.391e-01 1.384e-01 -1.385e-02 -2.192e-03 / CHEB/ -1.215e-01 4.860e-02 7.208e-03 -1.067e-02 / CHEB/ -5.947e-02 8.107e-03 1.336e-02 -4.842e-03 /
43265. S(5927) ⇔ S(5929) PDepNetwork #2812
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.8+5.1+7.4+8.2
log10(k(10 bar)/[mole,m,s]) -2.8+5.2+7.6+8.7
Chebyshev(coeffs=[[-2.00117,0.307716,-0.0704326,0.00201266],[11.1079,0.543631,-0.116225,0.000164472],[-0.341665,0.371017,-0.0607028,-0.00676396],[-0.216694,0.187551,-0.010285,-0.00918701],[-0.110611,0.0612503,0.0132758,-0.00541887],[-0.0489931,0.00513288,0.0130937,0.000232963]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -4.80
! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), S(5929); S(5927)(+M)=S(5929)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.001e+00 3.077e-01 -7.043e-02 2.013e-03 / CHEB/ 1.111e+01 5.436e-01 -1.162e-01 1.645e-04 / CHEB/ -3.417e-01 3.710e-01 -6.070e-02 -6.764e-03 / CHEB/ -2.167e-01 1.876e-01 -1.029e-02 -9.187e-03 / CHEB/ -1.106e-01 6.125e-02 1.328e-02 -5.419e-03 / CHEB/ -4.899e-02 5.133e-03 1.309e-02 2.330e-04 /
43899. O2(4) + CH3O(27) ⇔ O(9) + CH3O2(428) PDepNetwork #320
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.9-6.1-1.7+0.5
log10(k(10 bar)/[mole,m,s]) -18.9-6.1-1.7+0.5
Chebyshev(coeffs=[[-11.1255,-5.62945e-05,-3.91838e-05,-2.17559e-05],[18.8455,4.8468e-05,3.37357e-05,1.87306e-05],[0.125196,5.17872e-06,3.60494e-06,2.00181e-06],[0.0439199,-1.03101e-06,-7.17623e-07,-3.98431e-07],[0.017063,-4.72248e-06,-3.28706e-06,-1.82503e-06],[0.00711975,-8.74175e-07,-6.08506e-07,-3.3789e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 58.74
! PDep reaction: PDepNetwork #320 ! Flux pairs: CH3O(27), CH3O2(428); O2(4), O(9); O2(4)+CH3O(27)(+M)=O(9)+CH3O2(428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.113e+01 -5.629e-05 -3.918e-05 -2.176e-05 / CHEB/ 1.885e+01 4.847e-05 3.374e-05 1.873e-05 / CHEB/ 1.252e-01 5.179e-06 3.605e-06 2.002e-06 / CHEB/ 4.392e-02 -1.031e-06 -7.176e-07 -3.984e-07 / CHEB/ 1.706e-02 -4.722e-06 -3.287e-06 -1.825e-06 / CHEB/ 7.120e-03 -8.742e-07 -6.085e-07 -3.379e-07 /
44167. CH3O(27) + S(7035) ⇔ CH3OH(26) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.3+6.1+5.9
Arrhenius(A=(2.49026e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(4.06231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -66.45
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -65.49
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3O(27), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 CH3O(27)+S(7035)=CH3OH(26)+C3H2O(285) 2.490260e+17 -1.636 0.971
44171. CH2OH(33) + S(7035) ⇔ CH3OH(26) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -57.36
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -55.71
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2OH(33), CH3OH(26); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2OH(33)+S(7035)=CH3OH(26)+C3H2O(285) 6.666660e+11 0.000 0.000
44216. C2H5(32) + S(7035) ⇔ C2H6(31) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -62.04
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -59.65
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); C2H5(32), C2H6(31); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(7035)=C2H6(31)+C3H2O(285) 6.666660e+11 0.000 0.000
44502. CHF2(82) + S(7035) ⇔ CH2F2(41) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+07,'m^3/(mol*s)'), n=-1.39711e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -62.42
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -60.34
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CHF2(82), CH2F2(41); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_5R!H->F_N-Sp-2R!H-1R!H ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+S(7035)=CH2F2(41)+C3H2O(285) 4.000000e+13 -0.000 0.000
46148. HO2(13) + S(7035) ⇔ H2O2(14) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.7+5.6
Arrhenius(A=(2.49026e+11,'m^3/(mol*s)'), n=-1.63604, Ea=(13.5832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03344106920634167, var=1.464701285205334, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -48.80
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -47.78
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); HO2(13), H2O2(14); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(7035)=H2O2(14)+C3H2O(285) 2.490260e+17 -1.636 3.246
46425. O(9) + S(161) ⇔ S(160) PDepNetwork #1415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.6-3.8-3.1-2.9
log10(k(10 bar)/[mole,m,s]) -6.7-2.8-2.1-2.0
Chebyshev(coeffs=[[-1.51262,1.97488,-0.0173005,-0.00944044],[5.39617,0.0232498,0.0159591,0.00865672],[-0.493225,0.000488681,0.000381569,0.000249513],[-0.244909,-8.13089e-05,-5.51748e-05,-2.93077e-05],[-0.111277,-8.23259e-05,-5.67076e-05,-3.09416e-05],[-0.0459103,-8.00388e-05,-5.53163e-05,-3.03519e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -45.10
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = -35.30
! PDep reaction: PDepNetwork #1415 ! Flux pairs: O(9), S(160); S(161), S(160); O(9)+S(161)(+M)=S(160)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.513e+00 1.975e+00 -1.730e-02 -9.440e-03 / CHEB/ 5.396e+00 2.325e-02 1.596e-02 8.657e-03 / CHEB/ -4.932e-01 4.887e-04 3.816e-04 2.495e-04 / CHEB/ -2.449e-01 -8.131e-05 -5.517e-05 -2.931e-05 / CHEB/ -1.113e-01 -8.233e-05 -5.671e-05 -3.094e-05 / CHEB/ -4.591e-02 -8.004e-05 -5.532e-05 -3.035e-05 /
46427. O(9) + S(161) ⇔ O(9) + S(200) PDepNetwork #1415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.3-5.9-1.2+1.4
log10(k(10 bar)/[mole,m,s]) -19.3-5.9-1.2+1.4
Chebyshev(coeffs=[[-11.2095,-0.00821747,-0.00568706,-0.00312771],[19.5757,0.00832659,0.00575114,0.00315246],[0.372314,-0.000410237,-0.000273443,-0.00014078],[0.12953,-0.000308705,-0.000214572,-0.000118855],[0.0486647,-9.70023e-05,-6.77715e-05,-3.78596e-05],[0.019203,-1.26022e-05,-8.90424e-06,-5.06505e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = 10.30
G298 (kcal/mol) = 54.60
! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), S(200); O(9), O(9); O(9)+S(161)(+M)=O(9)+S(200)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.121e+01 -8.217e-03 -5.687e-03 -3.128e-03 / CHEB/ 1.958e+01 8.327e-03 5.751e-03 3.152e-03 / CHEB/ 3.723e-01 -4.102e-04 -2.734e-04 -1.408e-04 / CHEB/ 1.295e-01 -3.087e-04 -2.146e-04 -1.189e-04 / CHEB/ 4.866e-02 -9.700e-05 -6.777e-05 -3.786e-05 / CHEB/ 1.920e-02 -1.260e-05 -8.904e-06 -5.065e-06 /
46430. O(9) + S(161) ⇔ CH2O(20) + S(1538) PDepNetwork #1415
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.2+0.3+1.8+2.5
log10(k(10 bar)/[mole,m,s]) -4.2+0.3+1.8+2.5
Chebyshev(coeffs=[[2.38803,-0.0241088,-0.0166056,-0.00905991],[6.59518,0.023484,0.0161246,0.0087509],[0.00828228,0.000293342,0.000247157,0.000176303],[-0.0334214,-0.000248333,-0.000170799,-9.29266e-05],[-0.017715,-0.000215132,-0.000148738,-8.16647e-05],[-0.00127639,-0.000179282,-0.000124208,-6.8431e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -102.52
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = -105.49
! PDep reaction: PDepNetwork #1415 ! Flux pairs: S(161), S(1538); O(9), CH2O(20); O(9)+S(161)(+M)=CH2O(20)+S(1538)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.388e+00 -2.411e-02 -1.661e-02 -9.060e-03 / CHEB/ 6.595e+00 2.348e-02 1.612e-02 8.751e-03 / CHEB/ 8.282e-03 2.933e-04 2.472e-04 1.763e-04 / CHEB/ -3.342e-02 -2.483e-04 -1.708e-04 -9.293e-05 / CHEB/ -1.772e-02 -2.151e-04 -1.487e-04 -8.166e-05 / CHEB/ -1.276e-03 -1.793e-04 -1.242e-04 -6.843e-05 /
46890. S(164) + S(7035) ⇔ C3H2O(285) + S(140) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(30.9112,'m^3/(mol*s)'), n=1.75695, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.08632617016562141, var=3.5844341832959157, Tref=1000.0, N=116, data_mean=0.0, correlation='Root_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -59.52
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -58.46
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); S(164), S(140); ! Estimated from node Root_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(164)+S(7035)=C3H2O(285)+S(140) 3.091120e+07 1.757 0.000
8474. CH3(19) + S(814) ⇔ S(2432) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.6+8.6+8.6
Arrhenius(A=(9.13992e+08,'m^3/(mol*s)'), n=-0.108893, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R""")
H298 (kcal/mol) = -88.34
S298 (cal/mol*K) = -44.74
G298 (kcal/mol) = -75.01
! Template reaction: R_Recombination ! Flux pairs: S(814), S(2432); CH3(19), S(2432); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R_Ext-1C-R CH3(19)+S(814)=S(2432) 9.139920e+14 -0.109 0.000
49022. O(9) + S(427) ⇔ OH(2) + S(1838) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=1.9444e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -64.52
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -63.52
! Template reaction: Disproportionation ! Flux pairs: O(9), OH(2); S(427), S(1838); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_Sp-2R!H-1CN_1CN->C_Ext-2R!H-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(427)=OH(2)+S(1838) 6.000000e+13 0.000 0.000
49493. C2H3(29) + S(787) ⇔ C2H4(30) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.4+6.9
Arrhenius(A=(0.00277842,'m^3/(mol*s)'), n=2.97966, Ea=(15.1272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07944612242642099, var=2.577358143931082, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N-Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -26.76
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); S(787), S(965); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_N- ! Sp-6R!H-5BrCO_6R!H->C_N-Sp-5BrCO-1BrBrCCHNO ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(787)=C2H4(30)+S(965) 2.778420e+03 2.980 3.615
49756. F(37) + S(787) ⇔ HF(38) + S(965) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.29667e+07,'m^3/(mol*s)'), n=-1.10182e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -53.24
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -54.53
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(787), S(965); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_1R->C_4BrCCl->C_Ext-4C-R_N-5R!H->F_Ext-5BrCClINOPSSi-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(787)=HF(38)+S(965) 1.296666e+13 -0.000 0.000
51073. HO2(13) + S(4579) ⇔ CH2(S)(25) + S(162) PDepNetwork #2099
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.8-15.9-9.5-6.8
log10(k(10 bar)/[mole,m,s]) -37.8-15.9-9.5-6.8
Chebyshev(coeffs=[[-29.8767,-0.00136788,-0.000951416,-0.000527611],[32.3628,-3.83505e-05,-2.64875e-05,-1.45178e-05],[-1.2652,0.000193144,0.00013425,7.4367e-05],[-0.413962,0.000603993,0.000419771,0.000232483],[-0.152327,0.000379088,0.000263446,0.000145888],[-0.0595753,-6.07139e-06,-4.18444e-06,-2.28531e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 82.32
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = 83.43
! PDep reaction: PDepNetwork #2099 ! Flux pairs: S(4579), S(162); HO2(13), CH2(S)(25); HO2(13)+S(4579)(+M)=CH2(S)(25)+S(162)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.988e+01 -1.368e-03 -9.514e-04 -5.276e-04 / CHEB/ 3.236e+01 -3.835e-05 -2.649e-05 -1.452e-05 / CHEB/ -1.265e+00 1.931e-04 1.343e-04 7.437e-05 / CHEB/ -4.140e-01 6.040e-04 4.198e-04 2.325e-04 / CHEB/ -1.523e-01 3.791e-04 2.634e-04 1.459e-04 / CHEB/ -5.958e-02 -6.071e-06 -4.184e-06 -2.285e-06 /
51176. F(37) + C2H2O(215) ⇔ HF(38) + HCCO(21) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+6.9
Arrhenius(A=(2.8736e+10,'m^3/(mol*s)'), n=-0.962138, Ea=(14.2881,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17517973290637548, var=0.4902836635172774, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R""")
H298 (kcal/mol) = -80.39
S298 (cal/mol*K) = -0.27
G298 (kcal/mol) = -80.31
! Template reaction: Disproportionation ! Flux pairs: C2H2O(215), HCCO(21); F(37), HF(38); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_4BrFHO->F_Ext-1CN-R F(37)+C2H2O(215)=HF(38)+HCCO(21) 2.873600e+16 -0.962 3.415
51186. F(37) + CH2CO(28) ⇔ HF(38) + HCCO(21) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.7+6.8
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3141 F + C2H2O <=> FH + C2HO in H_Abstraction/training This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_4R!H->C_Sp-4C=3C_Ext-4C-R] family: H_Abstraction""")
H298 (kcal/mol) = -29.78
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -30.50
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); CH2CO(28), HCCO(21); ! Matched reaction 3141 F + C2H2O <=> FH + C2HO in H_Abstraction/training ! This reaction matched rate rule [Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_1R->F_Ext-3C-R_N-Sp-4R!H-3C_4R!H->C_Sp-4C=3C_Ext-4C-R] ! family: H_Abstraction F(37)+CH2CO(28)=HF(38)+HCCO(21) 1.500000e+13 0.000 3.000
51684. O2(157) + S(5927) ⇔ O2(4) + S(5927) PDepNetwork #3175
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+4.2+4.9+5.3
log10(k(10 bar)/[mole,m,s]) +2.4+4.2+4.9+5.3
Chebyshev(coeffs=[[8.84655,-0.00374829,-0.00260409,-0.00144137],[2.46429,0.00128498,0.000891096,0.000491732],[0.210269,-0.00062861,-0.000435849,-0.000240444],[0.0421751,0.000160935,0.00011132,6.11692e-05],[0.00412913,6.65105e-05,4.62769e-05,2.56777e-05],[-0.00243031,6.14743e-05,4.26307e-05,2.35248e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #3175 ! Flux pairs: S(5927), S(5927); O2(157), O2(4); O2(157)+S(5927)(+M)=O2(4)+S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.847e+00 -3.748e-03 -2.604e-03 -1.441e-03 / CHEB/ 2.464e+00 1.285e-03 8.911e-04 4.917e-04 / CHEB/ 2.103e-01 -6.286e-04 -4.358e-04 -2.404e-04 / CHEB/ 4.218e-02 1.609e-04 1.113e-04 6.117e-05 / CHEB/ 4.129e-03 6.651e-05 4.628e-05 2.568e-05 / CHEB/ -2.430e-03 6.147e-05 4.263e-05 2.352e-05 / DUPLICATE
51729. O2(157) + S(5927) ⇔ CH2Br(969) + S(5883) PDepNetwork #3174
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.7-1.5+1.0+2.0
log10(k(10 bar)/[mole,m,s]) -9.8-1.5+0.9+2.0
Chebyshev(coeffs=[[-2.95852,-0.0545651,-0.0366037,-0.0190776],[12.1094,0.0483499,0.0319651,0.0162215],[-0.377023,0.00448704,0.00329807,0.00198681],[-0.155957,-0.00421175,-0.00266888,-0.00124454],[-0.0656355,0.00273117,0.00169637,0.000758412],[-0.031529,-0.00238422,-0.00150519,-0.000697392]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = 21.62
! PDep reaction: PDepNetwork #3174 ! Flux pairs: S(5927), S(5883); O2(157), CH2Br(969); O2(157)+S(5927)(+M)=CH2Br(969)+S(5883)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.959e+00 -5.457e-02 -3.660e-02 -1.908e-02 / CHEB/ 1.211e+01 4.835e-02 3.197e-02 1.622e-02 / CHEB/ -3.770e-01 4.487e-03 3.298e-03 1.987e-03 / CHEB/ -1.560e-01 -4.212e-03 -2.669e-03 -1.245e-03 / CHEB/ -6.564e-02 2.731e-03 1.696e-03 7.584e-04 / CHEB/ -3.153e-02 -2.384e-03 -1.505e-03 -6.974e-04 /
51730. O2(157) + S(5927) ⇔ O2(4) + S(5927) PDepNetwork #3174
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.1+5.1+5.6+5.9
log10(k(10 bar)/[mole,m,s]) +4.0+5.1+5.6+5.9
Chebyshev(coeffs=[[10.3129,-0.204066,-0.114627,-0.0415486],[1.49866,0.229238,0.120878,0.0363812],[0.206528,-0.015279,1.44954e-05,0.00777312],[0.048119,-0.0207059,-0.0115381,-0.00374615],[0.0219036,0.00680724,0.00144839,-0.00164858],[-0.000368656,-0.00491504,-0.00166268,0.00022563]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #3174 ! Flux pairs: S(5927), S(5927); O2(157), O2(4); O2(157)+S(5927)(+M)=O2(4)+S(5927)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.031e+01 -2.041e-01 -1.146e-01 -4.155e-02 / CHEB/ 1.499e+00 2.292e-01 1.209e-01 3.638e-02 / CHEB/ 2.065e-01 -1.528e-02 1.450e-05 7.773e-03 / CHEB/ 4.812e-02 -2.071e-02 -1.154e-02 -3.746e-03 / CHEB/ 2.190e-02 6.807e-03 1.448e-03 -1.649e-03 / CHEB/ -3.687e-04 -4.915e-03 -1.663e-03 2.256e-04 / DUPLICATE
51781. BR(90) + CH2CF2(57) ⇔ CF2BR(96) + CH2(T)(18) PDepNetwork #2176
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.2-10.8-3.7-0.1
log10(k(10 bar)/[mole,m,s]) -32.2-10.8-3.7-0.1
Chebyshev(coeffs=[[-23.2995,-0.00167322,-0.00116331,-0.000644672],[31.2973,-0.00149051,-0.00103558,-0.000573258],[-0.000313644,-0.000423158,-0.000293858,-0.000162534],[-0.0350882,0.000325016,0.000225907,0.000125137],[-0.0216763,0.000425087,0.000295249,0.00016335],[-0.0114506,0.000201743,0.00014001,7.73582e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 97.00
S298 (cal/mol*K) = 12.97
G298 (kcal/mol) = 93.14
! PDep reaction: PDepNetwork #2176 ! Flux pairs: CH2CF2(57), CF2BR(96); BR(90), CH2(T)(18); BR(90)+CH2CF2(57)(+M)=CF2BR(96)+CH2(T)(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.330e+01 -1.673e-03 -1.163e-03 -6.447e-04 / CHEB/ 3.130e+01 -1.491e-03 -1.036e-03 -5.733e-04 / CHEB/ -3.136e-04 -4.232e-04 -2.939e-04 -1.625e-04 / CHEB/ -3.509e-02 3.250e-04 2.259e-04 1.251e-04 / CHEB/ -2.168e-02 4.251e-04 2.952e-04 1.634e-04 / CHEB/ -1.145e-02 2.017e-04 1.400e-04 7.736e-05 /
51782. BR(90) + CH2CF2(57) ⇔ F(37) + S(125) PDepNetwork #2176
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.8-5.3-0.8+1.4
log10(k(10 bar)/[mole,m,s]) -18.8-5.3-0.8+1.4
Chebyshev(coeffs=[[-10.9384,-0.00328791,-0.00228359,-0.00126337],[19.6955,-0.00246875,-0.0017121,-0.000944872],[0.0349082,-0.000485533,-0.000336407,-0.000185367],[-0.00122929,0.000847583,0.00058784,0.000324445],[-0.0041272,0.00088703,0.000614594,0.000338657],[-0.00294082,0.000356391,0.000246569,0.000135534]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 48.79
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = 47.86
! PDep reaction: PDepNetwork #2176 ! Flux pairs: CH2CF2(57), S(125); BR(90), F(37); BR(90)+CH2CF2(57)(+M)=F(37)+S(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.094e+01 -3.288e-03 -2.284e-03 -1.263e-03 / CHEB/ 1.970e+01 -2.469e-03 -1.712e-03 -9.449e-04 / CHEB/ 3.491e-02 -4.855e-04 -3.364e-04 -1.854e-04 / CHEB/ -1.229e-03 8.476e-04 5.878e-04 3.244e-04 / CHEB/ -4.127e-03 8.870e-04 6.146e-04 3.387e-04 / CHEB/ -2.941e-03 3.564e-04 2.466e-04 1.355e-04 /
1581. S(651) + S(127) ⇔ CF3CCH(84) + 2-BTP(1) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -70.75
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -67.53
! Template reaction: Disproportionation-Y ! Flux pairs: S(651), 2-BTP(1); S(127), CF3CCH(84); ! Estimated from node Root_N-4R->F S(651)+S(127)=CF3CCH(84)+2-BTP(1) 1.916180e+15 -0.546 0.000
51830. S(651) ⇔ S(130) PDepNetwork #3183
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.1-0.5+1.6+2.3
log10(k(10 bar)/[mole,m,s]) -6.1+1.4+3.6+4.3
Chebyshev(coeffs=[[-7.02534,3.95699,-0.0293953,-0.0158323],[10.2028,-0.0143917,-0.00957016,-0.00490888],[-0.0757964,0.00607627,0.00410009,0.00215927],[-0.26767,0.0164273,0.0109781,0.00568264],[-0.180999,0.0113161,0.00752224,0.00385636],[-0.0366075,0.00144329,0.000959315,0.000491778]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -1.52
S298 (cal/mol*K) = -3.06
G298 (kcal/mol) = -0.61
! PDep reaction: PDepNetwork #3183 ! Flux pairs: S(651), S(130); S(651)(+M)=S(130)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.025e+00 3.957e+00 -2.940e-02 -1.583e-02 / CHEB/ 1.020e+01 -1.439e-02 -9.570e-03 -4.909e-03 / CHEB/ -7.580e-02 6.076e-03 4.100e-03 2.159e-03 / CHEB/ -2.677e-01 1.643e-02 1.098e-02 5.683e-03 / CHEB/ -1.810e-01 1.132e-02 7.522e-03 3.856e-03 / CHEB/ -3.661e-02 1.443e-03 9.593e-04 4.918e-04 /
4230. H(8) + S(651) ⇔ HBR(92) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.0+6.9
Arrhenius(A=(4.50652e+09,'m^3/(mol*s)'), n=-0.832314, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4937709993731696, var=1.0096303708572736, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R""")
H298 (kcal/mol) = -79.47
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -80.02
! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R H(8)+S(651)=HBR(92)+CF3CCH(84) 4.506520e+15 -0.832 0.000
4832. BR(90) + CF3CCH(84) ⇔ S(651) PDepNetwork #528
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.0+4.7+4.5
log10(k(10 bar)/[mole,m,s]) +5.8+5.8+5.6+5.4
Chebyshev(coeffs=[[10.9602,1.36092,-0.152895,-0.0217005],[-0.435921,0.586172,0.0803419,-0.00880496],[-0.125172,0.0395153,0.0416285,0.0104157],[-0.0785122,0.00420425,0.0147954,0.00653278],[-0.0453648,-0.00110245,0.00467201,0.00351968],[0.000837759,-0.010806,-0.00310425,0.00080475]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -7.93
S298 (cal/mol*K) = -23.61
G298 (kcal/mol) = -0.90
! PDep reaction: PDepNetwork #528 ! Flux pairs: BR(90), S(651); CF3CCH(84), S(651); BR(90)+CF3CCH(84)(+M)=S(651)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.096e+01 1.361e+00 -1.529e-01 -2.170e-02 / CHEB/ -4.359e-01 5.862e-01 8.034e-02 -8.805e-03 / CHEB/ -1.252e-01 3.952e-02 4.163e-02 1.042e-02 / CHEB/ -7.851e-02 4.204e-03 1.480e-02 6.533e-03 / CHEB/ -4.536e-02 -1.102e-03 4.672e-03 3.520e-03 / CHEB/ 8.378e-04 -1.081e-02 -3.104e-03 8.048e-04 /
5140. CH3(19) + S(651) ⇔ CBr(425) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(1.08653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -62.27
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -60.53
! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(651)=CBr(425)+CF3CCH(84) 1.916180e+15 -0.546 0.260
10533. CH2(T)(18) + S(651) ⇔ CH2Br(969) + CF3CCH(84) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -72.70
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -72.25
! Template reaction: Disproportionation-Y ! Flux pairs: S(651), CF3CCH(84); CH2(T)(18), CH2Br(969); ! Estimated from node Root_N-4R->F CH2(T)(18)+S(651)=CH2Br(969)+CF3CCH(84) 1.916180e+15 -0.546 0.000
21422. BR(90) + S(2407) ⇔ CH2(S)(25) + S(651) PDepNetwork #1328
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.1-15.0-7.4-3.6
log10(k(10 bar)/[mole,m,s]) -38.1-15.0-7.4-3.6
Chebyshev(coeffs=[[-29.1053,-4.04537e-05,-2.81579e-05,-1.56341e-05],[33.8773,-4.40776e-05,-3.068e-05,-1.70342e-05],[-0.0933848,-5.33038e-06,-3.71011e-06,-2.05985e-06],[-0.0332376,1.45003e-05,1.00928e-05,5.60366e-06],[-0.0149301,1.21837e-05,8.48021e-06,4.70819e-06],[-0.00657685,2.03816e-06,1.41854e-06,7.87503e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 106.49
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 104.31
! PDep reaction: PDepNetwork #1328 ! Flux pairs: S(2407), S(651); BR(90), CH2(S)(25); BR(90)+S(2407)(+M)=CH2(S)(25)+S(651)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.911e+01 -4.045e-05 -2.816e-05 -1.563e-05 / CHEB/ 3.388e+01 -4.408e-05 -3.068e-05 -1.703e-05 / CHEB/ -9.338e-02 -5.330e-06 -3.710e-06 -2.060e-06 / CHEB/ -3.324e-02 1.450e-05 1.009e-05 5.604e-06 / CHEB/ -1.493e-02 1.218e-05 8.480e-06 4.708e-06 / CHEB/ -6.577e-03 2.038e-06 1.419e-06 7.875e-07 /
51870. CH2CHO(35) + S(7035) ⇔ CH3CHO(36) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -56.16
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -55.12
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH2CHO(35), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH2CHO(35)+S(7035)=CH3CHO(36)+C3H2O(285) 6.666660e+11 0.000 0.000
51874. CH3CO(34) + S(7035) ⇔ CH3CHO(36) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.8
Arrhenius(A=(666666,'m^3/(mol*s)'), n=4.30577e-10, Ea=(1.26519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -50.65
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -48.99
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); CH3CO(34), CH3CHO(36); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_4R->C ! Multiplied by reaction path degeneracy 2.0 CH3CO(34)+S(7035)=CH3CHO(36)+C3H2O(285) 6.666660e+11 0.000 0.302
51888. O(9) + S(7035) ⇔ OH(2) + C3H2O(285) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.6
Arrhenius(A=(7.0699e+07,'m^3/(mol*s)'), n=2.08086e-05, Ea=(8.47984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.003893619204528533, var=0.960906002441363, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -64.09
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -64.31
! Template reaction: Disproportionation ! Flux pairs: S(7035), C3H2O(285); O(9), OH(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_N-4BrFHO-u1_N-Sp-2R!H-1CN_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 O(9)+S(7035)=OH(2)+C3H2O(285) 7.069900e+13 0.000 2.027
51927. H(8) + C3H2O(285) ⇔ O(9) + C3H3(6822) PDepNetwork #3187
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.6-5.3-0.9+1.3
log10(k(10 bar)/[mole,m,s]) -18.6-5.3-0.9+1.3
Chebyshev(coeffs=[[-10.8436,-0.00190313,-0.00132315,-0.000733247],[19.4974,0.00146665,0.00101924,0.00056443],[0.0257511,0.000248279,0.000172763,9.58754e-05],[-0.00524807,-0.000110961,-7.70418e-05,-4.25994e-05],[-0.006153,-0.000107701,-7.48806e-05,-4.14981e-05],[-0.00366783,-3.637e-05,-2.53186e-05,-1.40605e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 59.89
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = 58.05
! PDep reaction: PDepNetwork #3187 ! Flux pairs: C3H2O(285), C3H3(6822); H(8), O(9); H(8)+C3H2O(285)(+M)=O(9)+C3H3(6822)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.084e+01 -1.903e-03 -1.323e-03 -7.332e-04 / CHEB/ 1.950e+01 1.467e-03 1.019e-03 5.644e-04 / CHEB/ 2.575e-02 2.483e-04 1.728e-04 9.588e-05 / CHEB/ -5.248e-03 -1.110e-04 -7.704e-05 -4.260e-05 / CHEB/ -6.153e-03 -1.077e-04 -7.488e-05 -4.150e-05 / CHEB/ -3.668e-03 -3.637e-05 -2.532e-05 -1.406e-05 /
52296. CH3CHO(36) + C3H2O(285) ⇔ CH2CHO(35) + S(7035) PDepNetwork #3190
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.1-19.2-11.6-7.9
log10(k(10 bar)/[mole,m,s]) -42.1-19.2-11.6-7.9
Chebyshev(coeffs=[[-33.09,-0.0232869,-0.0159746,-0.00865599],[33.5356,0.0195161,0.0133052,0.00713331],[-0.0555572,0.00158786,0.00114666,0.000674196],[-0.0605076,0.000492714,0.000344433,0.000192627],[-0.0374789,-2.9206e-05,-1.79577e-05,-7.80658e-06],[-0.0151472,-0.00014048,-9.65827e-05,-5.25294e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 56.16
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = 55.12
! PDep reaction: PDepNetwork #3190 ! Flux pairs: C3H2O(285), S(7035); CH3CHO(36), CH2CHO(35); CH3CHO(36)+C3H2O(285)(+M)=CH2CHO(35)+S(7035)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.309e+01 -2.329e-02 -1.597e-02 -8.656e-03 / CHEB/ 3.354e+01 1.952e-02 1.331e-02 7.133e-03 / CHEB/ -5.556e-02 1.588e-03 1.147e-03 6.742e-04 / CHEB/ -6.051e-02 4.927e-04 3.444e-04 1.926e-04 / CHEB/ -3.748e-02 -2.921e-05 -1.796e-05 -7.807e-06 / CHEB/ -1.515e-02 -1.405e-04 -9.658e-05 -5.253e-05 /
52340. CH3CHO(36) + C3H2O(285) ⇔ C2H3(29) + S(8847) PDepNetwork #3199
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -59.8-27.3-16.4-10.9
log10(k(10 bar)/[mole,m,s]) -59.8-27.3-16.4-10.9
Chebyshev(coeffs=[[-49.2024,-0.000161298,-0.000112234,-6.22817e-05],[47.288,-0.000239859,-0.000166889,-9.2602e-05],[0.271434,-9.75245e-05,-6.78412e-05,-3.76298e-05],[0.00985851,2.42689e-05,1.69048e-05,9.39736e-06],[-0.0399257,7.85993e-05,5.46993e-05,3.03615e-05],[-0.0358535,7.21873e-05,5.02258e-05,2.78681e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 143.05
S298 (cal/mol*K) = 2.69
G298 (kcal/mol) = 142.25
! PDep reaction: PDepNetwork #3199 ! Flux pairs: C3H2O(285), S(8847); CH3CHO(36), C2H3(29); CH3CHO(36)+C3H2O(285)(+M)=C2H3(29)+S(8847)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.920e+01 -1.613e-04 -1.122e-04 -6.228e-05 / CHEB/ 4.729e+01 -2.399e-04 -1.669e-04 -9.260e-05 / CHEB/ 2.714e-01 -9.752e-05 -6.784e-05 -3.763e-05 / CHEB/ 9.859e-03 2.427e-05 1.690e-05 9.397e-06 / CHEB/ -3.993e-02 7.860e-05 5.470e-05 3.036e-05 / CHEB/ -3.585e-02 7.219e-05 5.023e-05 2.787e-05 /
31671. CH2Br(969) + S(4420) ⇔ H(8) + S(9069) PDepNetwork #1574
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+2.6+3.7+4.1
log10(k(10 bar)/[mole,m,s]) -2.4+2.2+3.6+4.1
Chebyshev(coeffs=[[4.99794,-1.05411,-0.0969134,-0.0211874],[5.42073,0.823163,0.00255478,0.0182141],[0.131307,0.288606,0.0323197,-0.00822992],[-0.176074,-0.0198159,0.0416107,-0.00654864],[-0.103653,-0.0681775,0.0124124,0.00525372],[-0.0270403,-0.0240983,-0.00635097,0.00542798]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 10.09
S298 (cal/mol*K) = -14.06
G298 (kcal/mol) = 14.28
! PDep reaction: PDepNetwork #1574 ! Flux pairs: S(4420), S(9069); CH2Br(969), H(8); CH2Br(969)+S(4420)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.998e+00 -1.054e+00 -9.691e-02 -2.119e-02 / CHEB/ 5.421e+00 8.232e-01 2.555e-03 1.821e-02 / CHEB/ 1.313e-01 2.886e-01 3.232e-02 -8.230e-03 / CHEB/ -1.761e-01 -1.982e-02 4.161e-02 -6.549e-03 / CHEB/ -1.037e-01 -6.818e-02 1.241e-02 5.254e-03 / CHEB/ -2.704e-02 -2.410e-02 -6.351e-03 5.428e-03 /
43157. S(5929) ⇔ H(8) + S(9069) PDepNetwork #2575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.3-4.6+1.0+3.3
log10(k(10 bar)/[mole,m,s]) -24.9-4.5+1.4+3.9
Chebyshev(coeffs=[[-22.5599,-0.240846,-0.343957,-0.00331268],[28.3347,1.29921,0.0325227,-0.0425023],[-0.770172,0.428259,0.0641698,0.000468832],[-0.452199,0.0209726,0.0374046,0.00684911],[-0.19843,-0.0688051,0.00847427,0.00472623],[-0.0667078,-0.0309781,-0.00340982,0.00161074]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 90.42
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = 81.68
! PDep reaction: PDepNetwork #2575 ! Flux pairs: S(5929), H(8); S(5929), S(9069); S(5929)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.256e+01 -2.408e-01 -3.440e-01 -3.313e-03 / CHEB/ 2.833e+01 1.299e+00 3.252e-02 -4.250e-02 / CHEB/ -7.702e-01 4.283e-01 6.417e-02 4.688e-04 / CHEB/ -4.522e-01 2.097e-02 3.740e-02 6.849e-03 / CHEB/ -1.984e-01 -6.881e-02 8.474e-03 4.726e-03 / CHEB/ -6.671e-02 -3.098e-02 -3.410e-03 1.611e-03 /
43272. S(5927) ⇔ H(8) + S(9069) PDepNetwork #2812
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.2-3.9+1.7+4.2
log10(k(10 bar)/[mole,m,s]) -22.0-3.4+2.4+5.0
Chebyshev(coeffs=[[-20.2138,0.80245,-0.101804,-0.0267954],[26.5976,0.683823,-0.0126918,0.0138812],[-0.533493,0.340361,-0.00305981,-0.00272113],[-0.247288,0.0769738,0.0247857,-0.0107828],[-0.0892024,-0.0235982,0.0210561,-0.00198101],[-0.0332473,-0.0270718,0.00627329,0.00422362]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 85.00
S298 (cal/mol*K) = 27.26
G298 (kcal/mol) = 76.88
! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), H(8); S(5927), S(9069); S(5927)(+M)=H(8)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.021e+01 8.025e-01 -1.018e-01 -2.680e-02 / CHEB/ 2.660e+01 6.838e-01 -1.269e-02 1.388e-02 / CHEB/ -5.335e-01 3.404e-01 -3.060e-03 -2.721e-03 / CHEB/ -2.473e-01 7.697e-02 2.479e-02 -1.078e-02 / CHEB/ -8.920e-02 -2.360e-02 2.106e-02 -1.981e-03 / CHEB/ -3.325e-02 -2.707e-02 6.273e-03 4.224e-03 /
43343. HO2(13) + S(9069) ⇔ O2(4) + S(5927) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+3.5+4.3+4.9
Arrhenius(A=(3.87346e-11,'m^3/(mol*s)'), n=4.638, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.028937390231445783, var=2.175315242100735, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_Ext-3C-R_N-5R!H->N_5BrCClFIOPSSi->C_Ext-4C-R_Ext-6R!H-R_N-7R!H->C_Ext-1O-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_Ext-3C-R_N-5R!H->N_5BrCClFIOPSSi->C_Ext-4C-R_Ext-6R!H-R_N-7R!H->C_Ext-1O-R""")
H298 (kcal/mol) = -35.84
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -34.18
! Template reaction: H_Abstraction ! Flux pairs: S(9069), S(5927); HO2(13), O2(4); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_N-1CO->C_N-4BrCClNOS->O_4BrCClNS->C_Ext-3C-R_N-5R!H->N_5BrCClFIOPSSi->C_Ext-4C-R_Ext-6R!H-R_N-7R!H->C_E ! xt-1O-R HO2(13)+S(9069)=O2(4)+S(5927) 3.873460e-05 4.638 0.000
43912. S(140) + S(9069) ⇔ 2-BTP(1) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.2+5.2+5.2
Arrhenius(A=(150000,'m^3/(mol*s)'), n=5.90396e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -42.91
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -38.98
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(140), 2-BTP(1); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 3.0 S(140)+S(9069)=2-BTP(1)+S(5927) 1.500000e+11 0.000 0.000
44118. HCO(17) + S(9069) ⇔ CO(15) + S(5927) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.6+7.7
Arrhenius(A=(6e+07,'m^3/(mol*s)'), n=-6.14542e-09, Ea=(3.82937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C',), comment="""Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C""")
H298 (kcal/mol) = -69.32
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -67.46
! Template reaction: CO_Disproportionation ! Flux pairs: S(9069), S(5927); HCO(17), CO(15); ! Estimated from node Root_N-4R->F_Ext-4BrCClHINOPSSi-R_N-2Br1sCl1sF1sHI1s->Cl1s_Ext-5R!H-R_6R!H->C HCO(17)+S(9069)=CO(15)+S(5927) 6.000000e+13 -0.000 0.915
44129. CH3(19) + S(5927) ⇔ CH4(3) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.8+5.0+5.7
Arrhenius(A=(1.36287e-08,'m^3/(mol*s)'), n=4.3018, Ea=(22.8357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4098752722849325, var=3.1772655258960008, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_3C-u1_N-4BrCO->O_Ext-4C-R_Sp-6R!H=4C_6R!H->C',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_3C-u1_N-4BrCO->O_Ext-4C-R_Sp-6R!H=4C_6R!H->C Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.97
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -19.36
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CH3(19), CH4(3); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_3C-u1_N-4BrCO->O_Ext-4C-R_Sp-6R!H=4C_6R!H->C ! Multiplied by reaction path degeneracy 2.0 CH3(19)+S(5927)=CH4(3)+S(9069) 1.362870e-02 4.302 5.458
44142. CH2OH(33) + S(9069) ⇔ CH2O(20) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-4.12254e-09, Ea=(0.504271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R""")
H298 (kcal/mol) = -54.93
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -53.17
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH2OH(33), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_1R!H->O_Sp-5BrCClOS-4BrCCClNOSS_Ext-5BrCClOS-R CH2OH(33)+S(9069)=CH2O(20)+S(5927) 1.810000e+13 -0.000 0.121
44145. CH3O(27) + S(9069) ⇔ CH2O(20) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.8+7.8
Arrhenius(A=(7.23e+07,'m^3/(mol*s)'), n=1.69962e-08, Ea=(2.35928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -64.01
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -62.95
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH3O(27), CH2O(20); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_2R!H->O ! Multiplied by reaction path degeneracy 3.0 CH3O(27)+S(9069)=CH2O(20)+S(5927) 7.230000e+13 0.000 0.564
44158. C2H3(29) + S(9069) ⇔ C2H2(23) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+07,'m^3/(mol*s)'), n=-0.225015, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1312295035868316, var=0.1304867938215465, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.24
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -46.96
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); C2H3(29), C2H2(23); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(9069)=C2H2(23)+S(5927) 1.714596e+13 -0.225 0.000
44185. CH3CO(34) + S(9069) ⇔ CH2CO(28) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.0+6.0+5.9
Arrhenius(A=(2.03887e+12,'m^3/(mol*s)'), n=-1.80442, Ea=(18.0137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.1756919933094387, var=8.131585618052993, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -42.05
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -40.96
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH3CO(34), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R ! Multiplied by reaction path degeneracy 3.0 CH3CO(34)+S(9069)=CH2CO(28)+S(5927) 2.038869e+18 -1.804 4.305
44188. CH2CHO(35) + S(9069) ⇔ CH2CO(28) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -47.56
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -47.08
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CH2CHO(35), CH2CO(28); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CH2CHO(35)+S(9069)=CH2CO(28)+S(5927) 9.661000e+09 0.617 0.000
44207. C2H5(32) + S(9069) ⇔ C2H4(30) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.3+6.3
Arrhenius(A=(2.37589e+09,'m^3/(mol*s)'), n=-0.897561, Ea=(5.05849,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.0440742522668757e-15, var=0.0489114988441704, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N-Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -48.96
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -47.32
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); C2H5(32), C2H4(30); ! Estimated from node Root_Ext-4R-R_5R!H-u0_N-4R->O_N-5R!H->N_N-1R!H->O_N-2R!H->O_N- ! Sp-5BrBrBrCCCCCClClClNNOOOSSSSS#4BrBrBrCCCCCCClClClNNNOOOSSSSSS_N-2CNS->S_N-5BrCClOS->O_Sp-5CS-4CCNSS_Ext-4CNS-R ! Multiplied by reaction path degeneracy 3.0 C2H5(32)+S(9069)=C2H4(30)+S(5927) 2.375886e+15 -0.898 1.209
44235. S(641) + S(9069) ⇔ CF3CCH(84) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.6+5.9+6.0
Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=4.76064e-09, Ea=(12.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing""")
H298 (kcal/mol) = -42.94
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -41.48
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(641), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-6R!H-R_N-1R!H-inRing S(641)+S(9069)=CF3CCH(84)+S(5927) 2.000000e+12 0.000 3.081
44238. S(127) + S(9069) ⇔ CF3CCH(84) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(100000,'m^3/(mol*s)'), n=5.90396e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -43.49
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -41.87
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(127), CF3CCH(84); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(127)+S(9069)=CF3CCH(84)+S(5927) 1.000000e+11 0.000 0.000
44251. BR(90) + S(5927) ⇔ HBR(92) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.1+7.9+7.7
Arrhenius(A=(5.69804e+12,'m^3/(mol*s)'), n=-1.54367, Ea=(0.00973722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_N-5R!H->F_N-1CNO->N_N-3BrHIN->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_N-5R!H->F_N-1CNO->N_N-3BrHIN->N Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -4.04
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); BR(90), HBR(92); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_N-5R!H->F_N-1CNO->N_N-3BrHIN->N ! Multiplied by reaction path degeneracy 2.0 BR(90)+S(5927)=HBR(92)+S(9069) 5.698040e+18 -1.544 0.002
44310. CH2Br(969) + S(5927) ⇔ CBr(425) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+5.2+5.9
Arrhenius(A=(1.32294e-11,'m^3/(mol*s)'), n=5.14878, Ea=(9.23841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -13.75
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CH2Br(969), CBr(425); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_4BrCNOS->Br_Ext-1C-R_N-5R!H->O_Sp-5BrCClFINPSSi-1C_Ext-1C-R ! Multiplied by reaction path degeneracy 2.0 CH2Br(969)+S(5927)=CBr(425)+S(9069) 1.322944e-05 5.149 2.208
46315. S(9069) + S(427) ⇔ S(1838) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(6e+06,'m^3/(mol*s)'), n=-4.11946e-08, Ea=(7.25123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N-Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -46.72
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -44.14
! Template reaction: Disproportionation ! Flux pairs: S(427), S(1838); S(9069), S(5927); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O_N-Sp-6R!H=1R!H_4CS->C_N- ! Sp-5BrBrBrCCCClClClFFFNNNOOO#4C_N-5BrCClFNO->O_Ext-4C-R_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(9069)+S(427)=S(1838)+S(5927) 6.000000e+12 -0.000 1.733
46558. CHO2(230) + S(9069) ⇔ CO2(16) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9661,'m^3/(mol*s)'), n=0.617407, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.95944732293745, var=18.480357678587453, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O""")
H298 (kcal/mol) = -96.75
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = -94.03
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); CHO2(230), CO2(16); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-1R!H-R_N-5R!H->S_N-4R->O CHO2(230)+S(9069)=CO2(16)+S(5927) 9.661000e+09 0.617 0.000
46851. HO2(13) + S(5927) ⇔ H2O2(14) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.7+4.7+5.3
Arrhenius(A=(9.49812e-05,'m^3/(mol*s)'), n=3.01597, Ea=(25.0151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-3O-R_6R!H-u0_N-6R!H->C_N-5R!H->C_4BrCFNO->C_Ext-1CNO-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-3O-R_6R!H-u0_N-6R!H->C_N-5R!H->C_4BrCFNO->C_Ext-1CNO-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -2.85
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); HO2(13), H2O2(14); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-3O-R_6R!H-u0_N-6R!H->C_N-5R!H->C_4BrCFNO->C_Ext-1CNO-R ! Multiplied by reaction path degeneracy 2.0 HO2(13)+S(5927)=H2O2(14)+S(9069) 9.498120e+01 3.016 5.979
51380. CF3(45) + S(5927) ⇔ CHF3(42) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.9+6.0+6.8
Arrhenius(A=(2.94462e-14,'m^3/(mol*s)'), n=6.16918, Ea=(1.72988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.025608392919539265, var=1.4200251098112213, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_Ext-1C-R_N-9R!H->O',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N-Sp-7R!H=1C_Ext-1C-R_N-9R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -20.81
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -20.41
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); CF3(45), CHF3(42); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N- ! Sp-4R!H=3C_4R!H->F_Ext-3C-R_N-1BrCClHINOPSSi->Br_Ext-3C-R_N-1CClHO->O_N-1CClH->H_N-5R!H->C_5BrClF->F_1CCl->C_N-6R!H->Br_Ext-1C-R_Ext-7R!H-R_N- ! Sp-7R!H=1C_Ext-1C-R_N-9R!H->O ! Multiplied by reaction path degeneracy 2.0 CF3(45)+S(5927)=CHF3(42)+S(9069) 2.944620e-08 6.169 0.413
51598. C3H3(6822) + S(5927) ⇔ C#CC(5272) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.4+3.0+4.0
Arrhenius(A=(1.37903e-07,'m^3/(mol*s)'), n=3.71898, Ea=(55.7665,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1926318111967971, var=8.555496386254054, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing_Ext-6C-R_7R!H->C_Ext-1C-R_Ext-8R!H-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N-Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing_Ext-6C-R_7R!H->C_Ext-1C-R_Ext-8R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -7.01
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -6.48
! Template reaction: H_Abstraction ! Flux pairs: S(5927), S(9069); C3H3(6822), C#CC(5272); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_Ext-4C-R_N-Sp-5R!H-4C_N-4C-inRing_5R!H->C_N- ! Sp-5C=4C_N-1C-inRing_Ext-1C-R_N-Sp-6R!H=1C_N-6R!H->S_N-6C-inRing_Ext-6C-R_7R!H->C_Ext-1C-R_Ext-8R!H-R ! Multiplied by reaction path degeneracy 2.0 C3H3(6822)+S(5927)=C#CC(5272)+S(9069) 1.379032e-01 3.719 13.329
51628. S(7035) + S(9069) ⇔ C3H2O(285) + S(5927) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(100000,'m^3/(mol*s)'), n=5.90396e-09, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R',), comment="""Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -46.29
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = -44.93
! Template reaction: Disproportionation ! Flux pairs: S(9069), S(5927); S(7035), C3H2O(285); ! Estimated from node Root_Ext-4R-R_5R!H-u0_Ext-2R!H-R_N-5R!H->F_Ext-5BrCClNOS-R_Ext-4R-R ! Multiplied by reaction path degeneracy 2.0 S(7035)+S(9069)=C3H2O(285)+S(5927) 1.000000e+11 0.000 0.000
51692. O2(157) + S(5927) ⇔ HO2(13) + S(9069) PDepNetwork #3175
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -11.3-2.9+0.2+1.8
log10(k(10 bar)/[mole,m,s]) -11.3-2.9+0.2+1.8
Chebyshev(coeffs=[[-3.93121,-0.00885552,-0.00613264,-0.00337645],[12.2848,0.00642781,0.00443668,0.0024292],[0.340259,-0.000770191,-0.00052482,-0.000281107],[0.0772394,0.00026942,0.000184698,9.99666e-05],[0.0112537,0.000131491,9.15784e-05,5.08945e-05],[-0.00231047,6.0427e-05,4.20012e-05,2.32663e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 13.30
S298 (cal/mol*K) = 5.58
G298 (kcal/mol) = 11.64
! PDep reaction: PDepNetwork #3175 ! Flux pairs: S(5927), S(9069); O2(157), HO2(13); O2(157)+S(5927)(+M)=HO2(13)+S(9069)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.931e+00 -8.856e-03 -6.133e-03 -3.376e-03 / CHEB/ 1.228e+01 6.428e-03 4.437e-03 2.429e-03 / CHEB/ 3.403e-01 -7.702e-04 -5.248e-04 -2.811e-04 / CHEB/ 7.724e-02 2.694e-04 1.847e-04 9.997e-05 / CHEB/ 1.125e-02 1.315e-04 9.158e-05 5.089e-05 / CHEB/ -2.310e-03 6.043e-05 4.200e-05 2.327e-05 /
52408. H(8) + S(5927) ⇔ H2(10) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.8+7.1+7.2
Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=-2.56239e-09, Ea=(17.2386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -19.20
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = -20.29
! Template reaction: H_Abstraction ! Flux pairs: H(8), H2(10); S(5927), S(9069); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_N-3BrHINO->O_3BrHIN->H_N-5R!H->O_Ext-1CNO-R_N-6R!H->O_N-1CNO-inRing_Ext-6BrCClFINPSSi-R ! Multiplied by reaction path degeneracy 2.0 H(8)+S(5927)=H2(10)+S(9069) 5.000000e+13 -0.000 4.120
52460. CH2(T)(18) + S(5927) ⇔ CH3(19) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.8+4.7+5.2
Arrhenius(A=(1.51e-06,'m^3/(mol*s)'), n=3.46, Ea=(14.0931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_N-3C-u1',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N-Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_N-3C-u1 Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -25.60
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -25.47
! Template reaction: H_Abstraction ! Flux pairs: CH2(T)(18), CH3(19); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_N-1BrCClHINOPSSi->I_N-1BrCClHNO->Br_N-1CClHNO->Cl_Ext-1CHNO-R_N- ! Sp-4R!H=1CCHHNNOO_Sp-4R!H-1CHNO_N-4R!H->Cl_4BrCFNOS-u0_Ext-1CHNO-R_N-4BrCFNOS->S_N-4BrCFNO->F_N-4BrCNO->N_N-3C-u1 ! Multiplied by reaction path degeneracy 2.0 CH2(T)(18)+S(5927)=CH3(19)+S(9069) 1.510000e+00 3.460 3.368
52508. HCO(17) + S(5927) ⇔ CH2O(20) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.2+6.4+7.2
Arrhenius(A=(6.90942e-10,'m^3/(mol*s)'), n=5.13567, Ea=(20.9153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-6R!H-5BrCFINOPSSi_Ext-1C-R_6R!H->Br',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi-R_Sp-6R!H-5BrCFINOPSSi_Ext-1C-R_6R!H->Br Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -2.86
! Template reaction: H_Abstraction ! Flux pairs: HCO(17), CH2O(20); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_N-4R!H->C_N-4BrClFNOS->S_N-1BrCClHINOPSSi->Cl_1BrCHNO->C_1C-u0_N-4NO->N_Ext-1C-R_N-5R!H->Cl_Ext-5BrCFINOPSSi- ! R_Sp-6R!H-5BrCFINOPSSi_Ext-1C-R_6R!H->Br ! Multiplied by reaction path degeneracy 2.0 HCO(17)+S(5927)=CH2O(20)+S(9069) 6.909420e-04 5.136 4.999
52522. C2H(22) + S(5927) ⇔ C2H2(23) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.28025e+06,'m^3/(mol*s)'), n=0.00140193, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-6.256314812270856e-10, var=0.016213358458795762, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N-Sp-5R!H=1BrBrCCClClHHIINN Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -48.33
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -47.40
! Template reaction: H_Abstraction ! Flux pairs: C2H(22), C2H2(23); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_Sp-4R!H#3C_N-1BrCClHINOPSSi->O_Ext-1BrCClHIN-R_Ext-1BrCClHIN-R_N- ! Sp-5R!H=1BrBrCCClClHHIINN ! Multiplied by reaction path degeneracy 2.0 C2H(22)+S(5927)=C2H2(23)+S(9069) 1.280252e+12 0.001 0.000
52595. HCCO(21) + S(5927) ⇔ CH2CO(28) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.0+5.6+6.0
Arrhenius(A=(0.000290738,'m^3/(mol*s)'), n=2.93214, Ea=(4.07416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12709715456987797, var=2.2245184549376154, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -21.32
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -21.64
! Template reaction: H_Abstraction ! Flux pairs: HCCO(21), CH2CO(28); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 HCCO(21)+S(5927)=CH2CO(28)+S(9069) 2.907380e+02 2.932 0.974
52612. C2H3(29) + S(5927) ⇔ C2H4(30) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.2+5.7+6.1
Arrhenius(A=(0.000290738,'m^3/(mol*s)'), n=2.93214, Ea=(1.83119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12709715456987797, var=2.2245184549376154, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -25.44
S298 (cal/mol*K) = -3.58
G298 (kcal/mol) = -24.37
! Template reaction: H_Abstraction ! Flux pairs: C2H3(29), C2H4(30); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 C2H3(29)+S(5927)=C2H4(30)+S(9069) 2.907380e+02 2.932 0.438
52618. C2H5(32) + S(5927) ⇔ C2H6(31) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.2+4.2+4.9
Arrhenius(A=(3.63202e-10,'m^3/(mol*s)'), n=4.48328, Ea=(16.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.029978722519309088, var=4.819207172754187, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_Ext-1C-R_N-5R!H->S_N-5BrCClFO->O_5CClF->C_Ext-6R!H-R_7R!H->C_Sp-7C=6R!H',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHINO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N-Sp-5R!H=1C_Ext-1C-R_N-5R!H->S_N-5BrCClFO->O_5CClF->C_Ext-6R!H-R_7R!H->C_Sp-7C=6R!H Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -15.75
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -14.72
! Template reaction: H_Abstraction ! Flux pairs: C2H5(32), C2H6(31); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_N-Sp-4R!H=3C_N-4R!H->F_N-1BrCClHINOPSSi->Br_N-1CClHI ! NO->Cl_N-1CHINO->H_N-1CINO->I_N-1CNO->N_1CO-u0_1CO->C_N-4BrCClNOS->Cl_N-4BrCNOS->Br_4CNOS->C_N-1C-inRing_Ext-1C-R_N-Sp-5R!H#1C_N- ! Sp-5R!H=1C_Ext-1C-R_N-5R!H->S_N-5BrCClFO->O_5CClF->C_Ext-6R!H-R_7R!H->C_Sp-7C=6R!H ! Multiplied by reaction path degeneracy 2.0 C2H5(32)+S(5927)=C2H6(31)+S(9069) 3.632020e-04 4.483 3.922
52684. S(130) + S(5927) ⇔ 2-BTP(1) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.2+5.7+6.1
Arrhenius(A=(0.000290738,'m^3/(mol*s)'), n=2.93214, Ea=(1.70299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.12709715456987797, var=2.2245184549376154, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R',), comment="""Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N-Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO-R_Sp-6R!H-5BrCO_Ext-1BrCHN-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -25.74
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -25.05
! Template reaction: H_Abstraction ! Flux pairs: S(130), 2-BTP(1); S(5927), S(9069); ! Estimated from node Root_N-3R->F_3BrCClHINOS->C_N-1R-u2_N-1R->F_N-3C-inRing_Ext-3C-R_N- ! Sp-4R!H#3C_Sp-4R!H=3C_4R!H->C_N-1BrCClHINOPSSi->O_N-1BrCClHN->Cl_Ext-1BrCHN-R_N-5R!H->S_N-5BrCClFINOPSi->F_N-5BrCClO->Cl_Ext-5BrCO- ! R_Sp-6R!H-5BrCO_Ext-1BrCHN-R ! Multiplied by reaction path degeneracy 2.0 S(130)+S(5927)=2-BTP(1)+S(9069) 2.907380e+02 2.932 0.407
52702. OH(2) + S(5927) ⇔ H2O(5) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.0+6.5+6.9
Arrhenius(A=(0.00320308,'m^3/(mol*s)'), n=2.84162, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09578781402798206, var=0.030855412608017364, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_Sp-6C-1CNO',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_Sp-6C-1CNO Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -33.76
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -34.05
! Template reaction: H_Abstraction ! Flux pairs: OH(2), H2O(5); S(5927), S(9069); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_N-5R!H->C_6CF->C_Sp-6C-1CNO ! Multiplied by reaction path degeneracy 2.0 OH(2)+S(5927)=H2O(5)+S(9069) 3.203080e+03 2.842 0.000
52786. F(37) + S(5927) ⇔ HF(38) + S(9069) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.2+7.6+7.9
Arrhenius(A=(1.68515,'m^3/(mol*s)'), n=2.33709, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5869710436244162, var=6.694442966792131, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R',), comment="""Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N-Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -51.11
S298 (cal/mol*K) = 3.45
G298 (kcal/mol) = -52.13
! Template reaction: H_Abstraction ! Flux pairs: F(37), HF(38); S(5927), S(9069); ! Estimated from node Root_3R->F_Ext-1R-R_N-4R!H->O_N- ! Sp-4BrBrBrCCCClClClFFFIIINNNPPPSSSSiSiSi#1R_N-4BrCClFINPSSi->F_Ext-1R-R_4BrCCl->C_Ext-4C-R_Ext-5R!H-R ! Multiplied by reaction path degeneracy 2.0 F(37)+S(5927)=HF(38)+S(9069) 1.685152e+06 2.337 0.000
53031. O2(157) + CH3CHO(36) ⇔ O2(4) + CH3CHO(36) PDepNetwork #3321
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.0-9.2-4.3-1.9
log10(k(10 bar)/[mole,m,s]) -24.0-9.2-4.3-1.9
Chebyshev(coeffs=[[-16.0533,-0.000186849,-0.000130048,-7.21979e-05],[21.6942,-6.95787e-05,-4.84238e-05,-2.68801e-05],[-0.021264,-1.69281e-05,-1.17808e-05,-6.53916e-06],[-0.0384771,1.43867e-06,1.00195e-06,5.56822e-07],[-0.0171157,1.29778e-06,9.03499e-07,5.01809e-07],[-0.00347817,2.82813e-07,1.96879e-07,1.09338e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #3321 ! Flux pairs: CH3CHO(36), CH3CHO(36); O2(157), O2(4); O2(157)+CH3CHO(36)(+M)=O2(4)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.605e+01 -1.868e-04 -1.300e-04 -7.220e-05 / CHEB/ 2.169e+01 -6.958e-05 -4.842e-05 -2.688e-05 / CHEB/ -2.126e-02 -1.693e-05 -1.178e-05 -6.539e-06 / CHEB/ -3.848e-02 1.439e-06 1.002e-06 5.568e-07 / CHEB/ -1.712e-02 1.298e-06 9.035e-07 5.018e-07 / CHEB/ -3.478e-03 2.828e-07 1.969e-07 1.093e-07 / DUPLICATE
53055. O2(157) + CH3CHO(36) ⇔ HO2(13) + CH2CHO(35) PDepNetwork #3320
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.2-5.7-1.4+0.8
log10(k(10 bar)/[mole,m,s]) -18.2-5.7-1.4+0.8
Chebyshev(coeffs=[[-10.3347,-0.0228065,-0.0156662,-0.00850845],[18.2206,0.0164208,0.0111968,0.00600459],[0.231157,0.000986458,0.000719561,0.000429379],[0.0565197,0.00056119,0.0003889,0.00021439],[0.00979415,0.000234431,0.000163348,9.08495e-05],[-0.00268383,8.21574e-05,5.75003e-05,3.22127e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 23.17
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = 21.82
! PDep reaction: PDepNetwork #3320 ! Flux pairs: CH3CHO(36), CH2CHO(35); O2(157), HO2(13); O2(157)+CH3CHO(36)(+M)=HO2(13)+CH2CHO(35)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.033e+01 -2.281e-02 -1.567e-02 -8.508e-03 / CHEB/ 1.822e+01 1.642e-02 1.120e-02 6.005e-03 / CHEB/ 2.312e-01 9.865e-04 7.196e-04 4.294e-04 / CHEB/ 5.652e-02 5.612e-04 3.889e-04 2.144e-04 / CHEB/ 9.794e-03 2.344e-04 1.633e-04 9.085e-05 / CHEB/ -2.684e-03 8.216e-05 5.750e-05 3.221e-05 /
53056. O2(157) + CH3CHO(36) ⇔ O2(4) + CH3CHO(36) PDepNetwork #3320
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.5-2.1+0.3+1.6
log10(k(10 bar)/[mole,m,s]) -8.6-2.1+0.3+1.6
Chebyshev(coeffs=[[-1.44005,-0.0252296,-0.0173108,-0.00938327],[9.40388,0.0173255,0.0117843,0.00629241],[0.314704,0.000702832,0.000529784,0.000330914],[0.0895163,0.000446022,0.0003084,0.000169397],[0.0254723,0.000220111,0.000152983,8.4731e-05],[0.0058366,0.000111727,7.77026e-05,4.30829e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = -22.54
! PDep reaction: PDepNetwork #3320 ! Flux pairs: CH3CHO(36), CH3CHO(36); O2(157), O2(4); O2(157)+CH3CHO(36)(+M)=O2(4)+CH3CHO(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.440e+00 -2.523e-02 -1.731e-02 -9.383e-03 / CHEB/ 9.404e+00 1.733e-02 1.178e-02 6.292e-03 / CHEB/ 3.147e-01 7.028e-04 5.298e-04 3.309e-04 / CHEB/ 8.952e-02 4.460e-04 3.084e-04 1.694e-04 / CHEB/ 2.547e-02 2.201e-04 1.530e-04 8.473e-05 / CHEB/ 5.837e-03 1.117e-04 7.770e-05 4.308e-05 / DUPLICATE
31676. CH2Br(969) + S(4420) ⇔ HBR(92) + S(4577) PDepNetwork #1574
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+5.9+6.0+5.6
log10(k(10 bar)/[mole,m,s]) +3.7+5.3+5.6+5.4
Chebyshev(coeffs=[[10.682,-1.29072,-0.104135,-0.011092],[1.09132,0.656554,0.0103793,-0.00233771],[-0.0742173,0.365411,-0.0169333,0.0140307],[-0.294585,0.127543,0.00899089,-0.0093875],[-0.185352,0.000963404,0.0242351,-0.0103935],[-0.0608451,-0.0264327,0.0152411,0.000238491]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -61.86
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = -58.22
! PDep reaction: PDepNetwork #1574 ! Flux pairs: S(4420), S(4577); CH2Br(969), HBR(92); CH2Br(969)+S(4420)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.068e+01 -1.291e+00 -1.041e-01 -1.109e-02 / CHEB/ 1.091e+00 6.566e-01 1.038e-02 -2.338e-03 / CHEB/ -7.422e-02 3.654e-01 -1.693e-02 1.403e-02 / CHEB/ -2.946e-01 1.275e-01 8.991e-03 -9.387e-03 / CHEB/ -1.854e-01 9.634e-04 2.424e-02 -1.039e-02 / CHEB/ -6.085e-02 -2.643e-02 1.524e-02 2.385e-04 /
32834. C2H2(23) + CH2CF2(57) ⇔ S(4577) PDepNetwork #2146
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.1-7.1-4.0-2.6
log10(k(10 bar)/[mole,m,s]) -17.6-6.3-3.1-1.6
Chebyshev(coeffs=[[-11.3248,1.3319,-0.256822,-0.0242102],[16.2635,0.542396,0.162868,-0.0169779],[-0.486818,0.100654,0.0651476,0.0194253],[-0.207466,-0.0276361,0.00277895,0.0124248],[-0.0662589,-0.0247473,-0.0105812,0.000458819],[-0.027694,0.000524908,-0.00302387,-0.00280978]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = -38.58
S298 (cal/mol*K) = -34.69
G298 (kcal/mol) = -28.24
! PDep reaction: PDepNetwork #2146 ! Flux pairs: C2H2(23), S(4577); CH2CF2(57), S(4577); C2H2(23)+CH2CF2(57)(+M)=S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.132e+01 1.332e+00 -2.568e-01 -2.421e-02 / CHEB/ 1.626e+01 5.424e-01 1.629e-01 -1.698e-02 / CHEB/ -4.868e-01 1.007e-01 6.515e-02 1.943e-02 / CHEB/ -2.075e-01 -2.764e-02 2.779e-03 1.242e-02 / CHEB/ -6.626e-02 -2.475e-02 -1.058e-02 4.588e-04 / CHEB/ -2.769e-02 5.249e-04 -3.024e-03 -2.810e-03 /
43162. S(5929) ⇔ HBR(92) + S(4577) PDepNetwork #2575
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.2+0.7+4.8+6.3
log10(k(10 bar)/[mole,m,s]) -14.2+0.1+4.6+6.3
Chebyshev(coeffs=[[-11.4966,-1.26128,-0.148358,0.00847997],[19.1449,1.09657,-0.151396,-0.0196897],[-0.164961,0.497155,0.00681005,-0.0267605],[-0.348954,0.117249,0.0445389,-0.00188079],[-0.226618,-0.00641191,0.0173899,0.0125828],[-0.10182,-0.00892018,-0.00441624,0.00757004]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 18.47
S298 (cal/mol*K) = 31.19
G298 (kcal/mol) = 9.18
! PDep reaction: PDepNetwork #2575 ! Flux pairs: S(5929), HBR(92); S(5929), S(4577); S(5929)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.150e+01 -1.261e+00 -1.484e-01 8.480e-03 / CHEB/ 1.914e+01 1.097e+00 -1.514e-01 -1.969e-02 / CHEB/ -1.650e-01 4.972e-01 6.810e-03 -2.676e-02 / CHEB/ -3.490e-01 1.172e-01 4.454e-02 -1.881e-03 / CHEB/ -2.266e-01 -6.412e-03 1.739e-02 1.258e-02 / CHEB/ -1.018e-01 -8.920e-03 -4.416e-03 7.570e-03 /
43277. S(5927) ⇔ HBR(92) + S(4577) PDepNetwork #2812
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.3+1.9+5.4+6.8
log10(k(10 bar)/[mole,m,s]) -9.3+2.0+5.6+7.3
Chebyshev(coeffs=[[-7.95754,0.279535,-0.0444233,-0.000712651],[16.0495,0.421179,-0.0334402,-0.0173301],[-0.213833,0.229944,0.0103873,-0.0144928],[-0.159473,0.116447,0.00783536,0.00157667],[-0.111846,0.0731658,-0.00761524,0.00808695],[-0.0776529,0.0514552,-0.00907505,0.00162303]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 13.05
S298 (cal/mol*K) = 29.11
G298 (kcal/mol) = 4.38
! PDep reaction: PDepNetwork #2812 ! Flux pairs: S(5927), HBR(92); S(5927), S(4577); S(5927)(+M)=HBR(92)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.958e+00 2.795e-01 -4.442e-02 -7.127e-04 / CHEB/ 1.605e+01 4.212e-01 -3.344e-02 -1.733e-02 / CHEB/ -2.138e-01 2.299e-01 1.039e-02 -1.449e-02 / CHEB/ -1.595e-01 1.164e-01 7.835e-03 1.577e-03 / CHEB/ -1.118e-01 7.317e-02 -7.615e-03 8.087e-03 / CHEB/ -7.765e-02 5.146e-02 -9.075e-03 1.623e-03 /
52459. CH3(19) + S(9069) ⇔ CBr(425) + S(4577) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.4+7.4
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(3.2388,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -54.75
S298 (cal/mol*K) = -5.84
G298 (kcal/mol) = -53.01
! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); CH3(19), CBr(425); ! Estimated from node Root_N-4R->F CH3(19)+S(9069)=CBr(425)+S(4577) 1.916180e+15 -0.546 0.774
52696. O2(4) + S(9069) ⇔ BrO2(145) + S(4577) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+2.6+4.3+5.1
Arrhenius(A=(3.83236e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(102.446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = 14.82
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 15.22
! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); O2(4), BrO2(145); ! Estimated from node Root_N-4R->F ! Multiplied by reaction path degeneracy 2.0 O2(4)+S(9069)=BrO2(145)+S(4577) 3.832360e+15 -0.546 24.485
53014. S(9069) ⇔ BR(90) + S(4577) PDepNetwork #3219
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+8.8+9.4+9.5
log10(k(10 bar)/[mole,m,s]) +6.1+9.4+10.2+10.4
Chebyshev(coeffs=[[5.92036,0.781807,-0.129565,-0.000790992],[4.05044,0.922147,-0.047848,-0.0345614],[-0.37534,0.230552,0.0690811,-0.0114225],[-0.122239,0.00213472,0.0437563,0.00991524],[-0.0659827,-0.00415026,0.0132633,0.00800285],[-0.0497813,0.00600549,0.0062683,0.00341033]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'bar'), Pmax=(100,'bar'))
H298 (kcal/mol) = 15.45
S298 (cal/mol*K) = 23.61
G298 (kcal/mol) = 8.42
! PDep reaction: PDepNetwork #3219 ! Flux pairs: S(9069), BR(90); S(9069), S(4577); S(9069)(+M)=BR(90)+S(4577)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.920e+00 7.818e-01 -1.296e-01 -7.910e-04 / CHEB/ 4.050e+00 9.221e-01 -4.785e-02 -3.456e-02 / CHEB/ -3.753e-01 2.306e-01 6.908e-02 -1.142e-02 / CHEB/ -1.222e-01 2.135e-03 4.376e-02 9.915e-03 / CHEB/ -6.598e-02 -4.150e-03 1.326e-02 8.003e-03 / CHEB/ -4.978e-02 6.005e-03 6.268e-03 3.410e-03 /
53427. S(127) + S(9069) ⇔ 2-BTP(1) + S(4577) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(1.91618e+09,'m^3/(mol*s)'), n=-0.545726, Ea=(0.899407,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045099733560703084, var=0.5365041707934532, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-4R->F',), comment="""Estimated from node Root_N-4R->F""")
H298 (kcal/mol) = -63.23
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -60.01
! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); S(127), 2-BTP(1); ! Estimated from node Root_N-4R->F S(127)+S(9069)=2-BTP(1)+S(4577) 1.916180e+15 -0.546 0.215
25730. S(6010) ⇔ S(7352) Intra_R_Add_Exocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+9.3+10.2+10.7
Arrhenius(A=(4.64245e+09,'s^-1'), n=0.690807, Ea=(46.3011,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Exocyclic""")
H298 (kcal/mol) = 6.22
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = 7.17
! Template reaction: Intra_R_Add_Exocyclic ! Flux pairs: S(6010), S(7352); ! Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Exocyclic S(6010)=S(7352) 4.642446e+09 0.691 11.066
53673. H(8) + S(9069) ⇔ HBR(92) + S(4577) Disproportionation-Y
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.0+6.9
Arrhenius(A=(5.20896e+09,'m^3/(mol*s)'), n=-0.851264, Ea=(0.763182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7728621156845847, var=1.8845588549103955, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H',), comment="""Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H""")
H298 (kcal/mol) = -71.95
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = -72.50
! Template reaction: Disproportionation-Y ! Flux pairs: S(9069), S(4577); H(8), HBR(92); ! Estimated from node Root_N-4R->F_4BrCClHINOPSSi->H_N-3Br1sCl1sF1s->Cl1s_Ext-2R!H-R_Sp-2R!H-1R!H H(8)+S(9069)=HBR(92)+S(4577) 5.208960e+15 -0.851 0.182